2-(4-aminophenyl)-N-methylacetamide hydrochloride

• ChemBase ID: 123916
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=O)(Cc1ccc(N)cc1)NC.Cl
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)N.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-11-9(12)6-7-2-4-8(10)5-3-7;/h2-5H,6,10H2,1H3,(H,11,12);1H
• InChIKey: VXUTUTMJOVGTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-N-methylacetamide hydrochloride
• IUPAC Traditional name: 2-(4-aminophenyl)-N-methylacetamide hydrochloride
• Synonyms: 2-(4-aminophenyl)-N-methylacetamide hydrochloride

Database IDs

• PubChem SID: 162218269
• PubChem CID: 51051924

CALCULATED PROPERTIES

• Acid pKa: 16.182379
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.16760513
• LogD (pH = 7.4): 0.19839443
• Log P: 0.1988016
• Molar Refractivity: 48.7849 cm^3
• Polarizability: 18.196732 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl