3-amino-N-(3,4-dimethylphenyl)propanamide

• ChemBase ID: 308039
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1cc(c(cc1)C)C)CCN
• Canonical SMILES: NCCC(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H16N2O/c1-8-3-4-10(7-9(8)2)13-11(14)5-6-12/h3-4,7H,5-6,12H2,1-2H3,(H,13,14)
• InChIKey: JJNYXDKGMHGNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(3,4-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(3,4-dimethylphenyl)propanamide
• Synonyms: N~1~-(3,4-dimethylphenyl)-beta-alaninamide

Database IDs

• CAS Number: 938515-51-6
• MDL Number: MFCD09726174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3833433
• LogD (pH = 7.4): -0.16051148
• Log P: 1.5506818
• Molar Refractivity: 59.0625 cm^3
• Polarizability: 22.106194 Å^3
• Polar Surface Area: 55.12 Å^2