ethyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride

• ChemBase ID: 76715
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: O=C(CC(c1ccc(cc1)C)N)OCC.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccc(cc1)C)N.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-15-12(14)8-11(13)10-6-4-9(2)5-7-10;/h4-7,11H,3,8,13H2,1-2H3;1H
• InChIKey: QFMZCYZEPUYABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride
• Synonyms: Ethyl 3-amino-3-(4-methylphenyl)propanoate hydrochloride

Database IDs

• MDL Number: MFCD02663261
• PubChem SID: 162041618
• PubChem CID: 16495270

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9814464
• LogD (pH = 7.4): 0.40959528
• Log P: 1.8899008
• Molar Refractivity: 59.5445 cm^3
• Polarizability: 23.587894 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant