4-amino-3-methyl-N-(propan-2-yl)benzamide hydrochloride

• ChemBase ID: 262178
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(c1cc(c(cc1)N)C)NC(C)C.Cl
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)C)N)C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-7(2)13-11(14)9-4-5-10(12)8(3)6-9;/h4-7H,12H2,1-3H3,(H,13,14);1H
• InChIKey: FJBBYMPFIKRRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-methyl-N-(propan-2-yl)benzamide hydrochloride
• IUPAC Traditional name: 4-amino-N-isopropyl-3-methylbenzamide hydrochloride
• Synonyms: 4-amino-3-methyl-N-(propan-2-yl)benzamide hydrochloride

Database IDs

• MDL Number: MFCD12913091
• PubChem SID: 164318088
• PubChem CID: 45791992

CALCULATED PROPERTIES

• Acid pKa: 15.934612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5026304
• LogD (pH = 7.4): 1.5054051
• Log P: 1.5054406
• Molar Refractivity: 58.9421 cm^3
• Polarizability: 21.585915 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.241

Product Information

• Purity: 95%