3-amino-N-(3-methylphenyl)propanamide

• ChemBase ID: 308109
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(Nc1cc(ccc1)C)CCN
• Canonical SMILES: NCCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C10H14N2O/c1-8-3-2-4-9(7-8)12-10(13)5-6-11/h2-4,7H,5-6,11H2,1H3,(H,12,13)
• InChIKey: LGYCNXKSYZLYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(3-methylphenyl)propanamide
• Synonyms: N~1~-(3-methylphenyl)-beta-alaninamide

Database IDs

• CAS Number: 938515-45-8
• MDL Number: MFCD09726168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8967646
• LogD (pH = 7.4): -0.67393273
• Log P: 1.0372604
• Molar Refractivity: 54.0213 cm^3
• Polarizability: 20.341124 Å^3
• Polar Surface Area: 55.12 Å^2