Cas no 62467-86-1 (Benzeneacetic acid, 3-amino-4-(butylamino)-, ethyl ester)
62467-86-1 structure
Product Name:Benzeneacetic acid, 3-amino-4-(butylamino)-, ethyl ester
CAS No:62467-86-1
MF:C14H22N2O2
MW:250.336683750153
CID:443859
PubChem ID:71386148
Update Time:2025-04-19
Benzeneacetic acid, 3-amino-4-(butylamino)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid, 3-amino-4-(butylamino)-, ethyl ester
- ethyl 2-[3-amino-4-(butylamino)phenyl]acetate
- 62467-86-1
- DTXSID00808346
- Ethyl [3-amino-4-(butylamino)phenyl]acetate
-
- Inchi： 1S/C14H22N2O2/c1-3-5-8-16-13-7-6-11(9-12(13)15)10-14(17)18-4-2/h6-7,9,16H,3-5,8,10,15H2,1-2H3
- InChI Key： RTCCNVIKFCOCTR-UHFFFAOYSA-N
- SMILES： O(CC)C(CC1C=CC(=C(C=1)N)NCCCC)=O
Computed Properties
- Exact Mass: 250.16826
- Monoisotopic Mass: 250.168127949g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 18
- Rotatable Bond Count: 8
- Complexity: 246
- 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: 2.6
- Topological Polar Surface Area: 64.4?2
Experimental Properties
- PSA: 64.35
Benzeneacetic acid, 3-amino-4-(butylamino)-, ethyl ester Related Literature
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Xin Li,Liangliang Zhu,Sai Duan,Yanli Zhao,Hans ?gren Phys. Chem. Chem. Phys., 2014,16, 23854-23860
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Ruili Liu,Mengping Gao,Jing Zhang,Zhilian Li,Jinyang Chen,Ping Liu,Dongqing Wu RSC Adv., 2015,5, 24205-24209
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
62467-86-1 (Benzeneacetic acid, 3-amino-4-(butylamino)-, ethyl ester) Related Products
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