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

• ChemBase ID: 258935
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C(=O)(NC(CC)C)c1cc(CN)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)CN)C
• InChI: InChI=1S/C12H18N2O/c1-3-9(2)14-12(15)11-6-4-5-10(7-11)8-13/h4-7,9H,3,8,13H2,1-2H3,(H,14,15)
• InChIKey: UGXANNZSHQYPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-N-(butan-2-yl)benzamide
• IUPAC Traditional name: 3-(aminomethyl)-N-(sec-butyl)benzamide
• Synonyms: 3-(aminomethyl)-N-(butan-2-yl)benzamide

Database IDs

• MDL Number: MFCD09050791
• PubChem SID: 164314845
• PubChem CID: 16778307

CALCULATED PROPERTIES

• Acid pKa: 14.988646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4390181
• LogD (pH = 7.4): -0.13520512
• Log P: 1.469236
• Molar Refractivity: 62.1979 cm^3
• Polarizability: 23.892883 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.18

Product Information

• Purity: 95%