3-[(3-methylphenyl)amino]propanamide

• ChemBase ID: 266415
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(CCNc1cc(ccc1)C)N
• Canonical SMILES: NC(=O)CCNc1cccc(c1)C
• InChI: InChI=1S/C10H14N2O/c1-8-3-2-4-9(7-8)12-6-5-10(11)13/h2-4,7,12H,5-6H2,1H3,(H2,11,13)
• InChIKey: AVBQFUYWQXFIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methylphenyl)amino]propanamide
• IUPAC Traditional name: 3-[(3-methylphenyl)amino]propanamide
• Synonyms: 3-[(3-methylphenyl)amino]propanamide

Database IDs

• MDL Number: MFCD11205137
• PubChem SID: 164322325
• PubChem CID: 43131961

CALCULATED PROPERTIES

• Acid pKa: 16.833475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.767557
• LogD (pH = 7.4): 0.86608535
• Log P: 0.86749876
• Molar Refractivity: 53.8992 cm^3
• Polarizability: 19.964352 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.117

Product Information

• Purity: 95%