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

• ChemBase ID: 123607
• Molecular Formular: C11H17ClN2O2
• Molecular Mass: 244.71788
• Monoisotopic Mass: 244.09785547
• SMILES: C(=O)(c1cc(c(cc1)OC)N)NC(C)C.Cl
• Canonical SMILES: COc1ccc(cc1N)C(=O)NC(C)C.Cl
• InChI: InChI=1S/C11H16N2O2.ClH/c1-7(2)13-11(14)8-4-5-10(15-3)9(12)6-8;/h4-7H,12H2,1-3H3,(H,13,14);1H
• InChIKey: IAQUZWUJYXTXNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217960
• PubChem CID: 51051894

CALCULATED PROPERTIES

• Acid pKa: 15.312796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83176774
• LogD (pH = 7.4): 0.83431536
• Log P: 0.83434796
• Molar Refractivity: 60.3641 cm^3
• Polarizability: 22.347376 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl