3-amino-N-(2,5-dimethylphenyl)propanamide

• ChemBase ID: 308169
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c1(NC(=O)CCN)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCN)C
• InChI: InChI=1S/C11H16N2O/c1-8-3-4-9(2)10(7-8)13-11(14)5-6-12/h3-4,7H,5-6,12H2,1-2H3,(H,13,14)
• InChIKey: UDUVTUJQQMGOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,5-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(2,5-dimethylphenyl)propanamide
• Synonyms: N~1~-(2,5-dimethylphenyl)-beta-alaninamide

Database IDs

• CAS Number: 938517-39-6
• MDL Number: MFCD09726260

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3833433
• LogD (pH = 7.4): -0.16051137
• Log P: 1.5506818
• Molar Refractivity: 59.0625 cm^3
• Polarizability: 22.10689 Å^3
• Polar Surface Area: 55.12 Å^2