4-amino-N-(propan-2-yl)benzamide

• ChemBase ID: 23432
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(NC(C)C)c1ccc(N)cc1
• Canonical SMILES: CC(NC(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C10H14N2O/c1-7(2)12-10(13)8-3-5-9(11)6-4-8/h3-7H,11H2,1-2H3,(H,12,13)
• InChIKey: MTCRMEXPYUBMTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-amino-N-isopropylbenzamide
• Synonyms: 4-amino-N-(propan-2-yl)benzamide; 4-Amino-N-isopropylbenzamide

Database IDs

• CAS Number: 774-67-4
• MDL Number: MFCD00973891
• PubChem SID: 160986739
• PubChem CID: 9812917

CALCULATED PROPERTIES

• Acid pKa: 15.862009
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.98823094
• LogD (pH = 7.4): 0.9919713
• Log P: 0.9920192
• Molar Refractivity: 53.9009 cm^3
• Polarizability: 19.82129 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.792

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%