N-(5-amino-2-methylphenyl)propanamide

• ChemBase ID: 22714
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(NC(=O)CC)cc(N)ccc1C
• Canonical SMILES: Cc1ccc(cc1NC(=O)CC)N
• InChI: InChI=1S/C10H14N2O/c1-3-10(13)12-9-6-8(11)5-4-7(9)2/h4-6H,3,11H2,1-2H3,(H,12,13)
• InChIKey: PCPHNZHVBNIIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)propanamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)propanamide
• Synonyms: N-(5-Amino-2-methylphenyl)propanamide

Database IDs

• CAS Number: 436089-02-0
• MDL Number: MFCD02224954
• PubChem SID: 160986021
• PubChem CID: 821314

CALCULATED PROPERTIES

• Acid pKa: 14.254036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5590507
• LogD (pH = 7.4): 1.5955021
• Log P: 1.5959874
• Molar Refractivity: 55.2895 cm^3
• Polarizability: 19.95152 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false