5-amino-2-chloro-N-(3-methylbutyl)benzamide hydrochloride

• ChemBase ID: 123639
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: c1(C(=O)NCCC(C)C)c(ccc(c1)N)Cl.Cl
• Canonical SMILES: CC(CCNC(=O)c1cc(N)ccc1Cl)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-8(2)5-6-15-12(16)10-7-9(14)3-4-11(10)13;/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16);1H
• InChIKey: WWCCXQYYJAINNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chloro-N-(3-methylbutyl)benzamide hydrochloride
• IUPAC Traditional name: 5-amino-2-chloro-N-(3-methylbutyl)benzamide hydrochloride
• Synonyms: 5-amino-2-chloro-N-isopentylbenzamide hydrochloride

Database IDs

• PubChem SID: 162217992
• PubChem CID: 51051896

CALCULATED PROPERTIES

• Acid pKa: 13.711959
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.432792
• LogD (pH = 7.4): 2.4335887
• Log P: 2.433599
• Molar Refractivity: 67.9605 cm^3
• Polarizability: 25.38601 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl