4-(aminomethyl)-N-butylbenzamide hydrochloride

• ChemBase ID: 257819
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(c1ccc(cc1)CN)NCCCC.Cl
• Canonical SMILES: CCCCNC(=O)c1ccc(cc1)CN.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-2-3-8-14-12(15)11-6-4-10(9-13)5-7-11;/h4-7H,2-3,8-9,13H2,1H3,(H,14,15);1H
• InChIKey: IBDWSUGHPIHHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-N-butylbenzamide hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-N-butylbenzamide hydrochloride
• Synonyms: 4-(aminomethyl)-N-butylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD11505554
• PubChem SID: 164313729
• PubChem CID: 42943460

CALCULATED PROPERTIES

• Acid pKa: 14.937322
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.4778457
• LogD (pH = 7.4): -0.44806626
• Log P: 1.4972296
• Molar Refractivity: 62.3801 cm^3
• Polarizability: 23.892862 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 294 - 296°C
• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%