N-(3-amino-4-methylphenyl)propanamide

• ChemBase ID: 45444
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(cc(NC(=O)CC)ccc1C)N
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C10H14N2O/c1-3-10(13)12-8-5-4-7(2)9(11)6-8/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: AEBXVSYCOQJMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)propanamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)propanamide
• Synonyms: N-(3-Amino-4-methylphenyl)propanamide

Database IDs

• CAS Number: 65999-78-2
• MDL Number: MFCD09943867
• PubChem SID: 162050207
• PubChem CID: 17607914

CALCULATED PROPERTIES

• Acid pKa: 14.511712
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5866642
• LogD (pH = 7.4): 1.5958688
• Log P: 1.5959874
• Molar Refractivity: 55.2895 cm^3
• Polarizability: 19.95147 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.912

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%