4-(aminomethyl)-N-(butan-2-yl)benzamide hydrochloride

• ChemBase ID: 258838
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(NC(CC)C)c1ccc(cc1)CN.Cl
• Canonical SMILES: CCC(NC(=O)c1ccc(cc1)CN)C.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-3-9(2)14-12(15)11-6-4-10(8-13)5-7-11;/h4-7,9H,3,8,13H2,1-2H3,(H,14,15);1H
• InChIKey: IZFXHUVMPQEKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-(butan-2-yl)benzamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-(sec-butyl)benzamide hydrochloride
• Synonyms: 4-(aminomethyl)-N-(butan-2-yl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD11802529
• PubChem SID: 164314748
• PubChem CID: 42937274

CALCULATED PROPERTIES

• Acid pKa: 15.031777
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5058061
• LogD (pH = 7.4): -0.4758174
• Log P: 1.469236
• Molar Refractivity: 62.1979 cm^3
• Polarizability: 23.892832 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 1.18

Product Information

• Purity: 95%