N-[3-(aminomethyl)phenyl]-2-methylpropanamide

• ChemBase ID: 254323
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(Nc1cc(CN)ccc1)C(C)C
• Canonical SMILES: NCc1cccc(c1)NC(=O)C(C)C
• InChI: InChI=1S/C11H16N2O/c1-8(2)11(14)13-10-5-3-4-9(6-10)7-12/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: IUIQBJCTFVOUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-2-methylpropanamide
• Synonyms: N-[3-(aminomethyl)phenyl]-2-methylpropanamide

Database IDs

• MDL Number: MFCD09046334
• PubChem SID: 164310233
• PubChem CID: 16773966

CALCULATED PROPERTIES

• Acid pKa: 13.977632
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3529402
• LogD (pH = 7.4): -0.12711932
• Log P: 1.5802467
• Molar Refractivity: 58.5958 cm^3
• Polarizability: 22.258823 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 0.951

Product Information

• Purity: 95%