methyl 3-[(1-phenylethyl)amino]propanoate

• ChemBase ID: 24339
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(CCNC(c1ccccc1)C)OC
• Canonical SMILES: COC(=O)CCNC(c1ccccc1)C
• InChI: InChI=1S/C12H17NO2/c1-10(11-6-4-3-5-7-11)13-9-8-12(14)15-2/h3-7,10,13H,8-9H2,1-2H3
• InChIKey: ZCYLXTDMFSPRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1-phenylethyl)amino]propanoate
• IUPAC Traditional name: methyl 3-[(1-phenylethyl)amino]propanoate
• Synonyms: methyl N-(1-phenylethyl)-beta-alaninate; Methyl 3-[(1-phenylethyl)amino]propanoate

Database IDs

• CAS Number: 42792-67-6
• MDL Number: MFCD00540146
• PubChem SID: 160987646
• PubChem CID: 2826780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2807267
• LogD (pH = 7.4): 0.09505849
• Log P: 1.8090597
• Molar Refractivity: 59.2779 cm^3
• Polarizability: 23.66621 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false