Cas no 166438-80-8 (4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile)
4-(4-Methylperhydro-1,4-diazepin-1-yl)benzonitrile is a heterocyclic compound featuring a benzonitrile moiety linked to a methyl-substituted perhydrodiazepine ring. This structure confers unique reactivity and potential utility as an intermediate in pharmaceutical and agrochemical synthesis. The presence of the diazepine ring enhances conformational flexibility, while the nitrile group offers versatile functionalization pathways. Its well-defined molecular architecture makes it suitable for applications requiring precise steric and electronic modulation. The compound’s stability under standard conditions ensures reliable handling and storage. Researchers value its potential in developing bioactive molecules, particularly in medicinal chemistry, where such scaffolds are explored for their pharmacophoric properties.
166438-80-8 structure
Product Name:4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile
CAS No:166438-80-8
MF:C13H17N3
MW:215.294182538986
MDL:MFCD08690317
CID:133657
PubChem ID:18001106
Update Time:2025-10-18
4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile Chemical and Physical Properties
Names and Identifiers
-
- 4-(4-methyl-1,4-diazepan-1-yl)benzonitrile
- Benzonitrile,4-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-
- 4-(4-methyl[1,4]diazepan-1-yl)benzonitrile
- 4-(4-methyl-[1,4]diazepan-1-yl)-benzonitrile
- 4-(4-methylhomopiperazin-1-yl)benzonitrile
- 4-(4-Methylperhydro-1,4-diazepin-1-yl)benzonitrile
- AG-E-15919
- AGN-PC-01NPYA
- CC60316
- CTK4D2344
- SBB095139
- SureCN153456
- 4-(4-METHYL-1,4-DIAZEPAN-1-YL)BENZONITRILE 97
- DTXSID40592393
- AKOS005766384
- 166438-80-8
- LWRMQRYMWJWCLS-UHFFFAOYSA-N
- CS-0204918
- SCHEMBL153456
- Benzonitrile, 4-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-
- BS-21681
- MFCD08690317
- 4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile 97%
- DB-106028
- 4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile
-
- MDL： MFCD08690317
- Inchi： 1S/C13H17N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-10H2,1H3
- InChI Key： LWRMQRYMWJWCLS-UHFFFAOYSA-N
- SMILES： N1(C2C=CC(C#N)=CC=2)CCN(C)CCC1
Computed Properties
- Exact Mass: 215.14200
- Monoisotopic Mass: 215.142247555g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 1
- Complexity: 260
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 30.3?2
Experimental Properties
- Density: 1.11
- Melting Point: 92.5-94.5
- Boiling Point: 371.5°Cat760mmHg
- Flash Point: 162°C
- Refractive Index: 1.587
- PSA: 30.27000
- LogP: 1.70308
4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile Security Information
- Hazard Statement： Corrosive
-
Hazardous Material Identification：
4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| TRC | B488983-50mg |
4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile |
166438-80-8 | 50mg |
$ 50.00 | 2022-06-07 | ||
| TRC | B488983-100mg |
4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile |
166438-80-8 | 100mg |
$ 65.00 | 2022-06-07 | ||
| TRC | B488983-500mg |
4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile |
166438-80-8 | 500mg |
$ 210.00 | 2022-06-07 | ||
| abcr | AB225225-1 g |
4-(4-Methylperhydro-1,4-diazepin-1-yl)benzonitrile, 95%; . |
166438-80-8 | 95% | 1 g |
€315.00 | 2023-07-20 | |
| abcr | AB225225-1g |
4-(4-Methylperhydro-1,4-diazepin-1-yl)benzonitrile, 95%; . |
166438-80-8 | 95% | 1g |
€315.00 | 2025-02-20 | |
| A2B Chem LLC | AA88869-1g |
4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile |
166438-80-8 | 98% | 1g |
$176.00 | 2024-04-20 | |
| A2B Chem LLC | AA88869-5g |
4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile |
166438-80-8 | 98% | 5g |
$619.00 | 2024-04-20 | |
| Ambeed | A651321-1g |
4-(4-Methyl-1,4-diazepan-1-yl)benzonitrile |
166438-80-8 | 98% | 1g |
$218.0 | 2024-04-23 | |
| 1PlusChem | 1P001X6T-1g |
Benzonitrile, 4-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- |
166438-80-8 | 98% | 1g |
$228.00 | 2025-02-19 | |
| 1PlusChem | 1P001X6T-5g |
Benzonitrile, 4-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)- |
166438-80-8 | 98% | 5g |
$813.00 | 2025-02-19 |
4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
166438-80-8 (4-(4-methylperhydro-1,4-diazepin-1-yl)benzonitrile) Related Products
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- 173976-02-8(Benzonitrile, 4-(4-phenyl-1-piperazinyl)-)
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