3-(3-aminophenyl)-N,N-dimethylpropanamide hydrochloride

• ChemBase ID: 32196
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(N(C)C)CCc1cc(N)ccc1.Cl
• Canonical SMILES: Nc1cccc(c1)CCC(=O)N(C)C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-13(2)11(14)7-6-9-4-3-5-10(12)8-9;/h3-5,8H,6-7,12H2,1-2H3;1H
• InChIKey: HEOBCONXLLWHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-aminophenyl)-N,N-dimethylpropanamide hydrochloride
• IUPAC Traditional name: 3-(3-aminophenyl)-N,N-dimethylpropanamide hydrochloride
• Synonyms: 3-(3-Aminophenyl)-N,N-dimethylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD11226486
• PubChem SID: 160995503
• PubChem CID: 25049776

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83537966
• LogD (pH = 7.4): 0.8666328
• Log P: 0.86704636
• Molar Refractivity: 58.2826 cm^3
• Polarizability: 21.883064 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false