4-amino-N-(3-methylbutyl)benzamide hydrochloride

• ChemBase ID: 123598
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(c1ccc(N)cc1)NCCC(C)C.Cl
• Canonical SMILES: CC(CCNC(=O)c1ccc(cc1)N)C.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-9(2)7-8-14-12(15)10-3-5-11(13)6-4-10;/h3-6,9H,7-8,13H2,1-2H3,(H,14,15);1H
• InChIKey: UJUBQEDCTFRNMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-methylbutyl)benzamide hydrochloride
• IUPAC Traditional name: 4-amino-N-(3-methylbutyl)benzamide hydrochloride
• Synonyms: 4-amino-N-isopentylbenzamide hydrochloride

Database IDs

• PubChem SID: 162217951
• PubChem CID: 45918059

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 1.8265337
• LogD (pH = 7.4): 1.8295162
• Log P: 1.8295543
• Molar Refractivity: 63.1557 cm^3
• Polarizability: 23.506052 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.769142
• H Acceptors: 2

PROPERTIES

Product Information

• Salt Data: HCl