3-amino-N-(2-methylphenyl)propanamide

• ChemBase ID: 308224
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: N(C(=O)CCN)c1c(C)cccc1
• Canonical SMILES: NCCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C10H14N2O/c1-8-4-2-3-5-9(8)12-10(13)6-7-11/h2-5H,6-7,11H2,1H3,(H,12,13)
• InChIKey: PSQUNFLUKZJFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-methylphenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(2-methylphenyl)propanamide
• Synonyms: N~1~-(2-methylphenyl)-beta-alaninamide

Database IDs

• CAS Number: 938515-43-6
• MDL Number: MFCD09726167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8967646
• LogD (pH = 7.4): -0.6739328
• Log P: 1.0372604
• Molar Refractivity: 54.0213 cm^3
• Polarizability: 20.34167 Å^3
• Polar Surface Area: 55.12 Å^2