3-(aminomethyl)-N-(propan-2-yl)benzamide

• ChemBase ID: 269050
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: C(=O)(NC(C)C)c1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C11H16N2O/c1-8(2)13-11(14)10-5-3-4-9(6-10)7-12/h3-6,8H,7,12H2,1-2H3,(H,13,14)
• InChIKey: FAFLYOXNDXWVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-isopropylbenzamide
• Synonyms: 3-(aminomethyl)-N-(propan-2-yl)benzamide

Database IDs

• MDL Number: MFCD09046043
• PubChem SID: 164324960
• PubChem CID: 16773681

CALCULATED PROPERTIES

• Acid pKa: 14.992327
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9615461
• LogD (pH = 7.4): -0.6577503
• Log P: 0.94671357
• Molar Refractivity: 57.6739 cm^3
• Polarizability: 22.048832 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.651

Product Information

• Purity: 95%