3-(3-aminophenyl)-N-methylpropanamide hydrochloride

• ChemBase ID: 45302
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(NC)CCc1cc(N)ccc1.Cl
• Canonical SMILES: CNC(=O)CCc1cccc(c1)N.Cl
• InChI: InChI=1S/C10H14N2O.ClH/c1-12-10(13)6-5-8-3-2-4-9(11)7-8;/h2-4,7H,5-6,11H2,1H3,(H,12,13);1H
• InChIKey: NZAKGMITRBAECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12195864
• PubChem SID: 162050065
• PubChem CID: 44229292

CALCULATED PROPERTIES

• Acid pKa: 16.32975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.61266696
• LogD (pH = 7.4): 0.6429698
• Log P: 0.6433703
• Molar Refractivity: 53.3859 cm^3
• Polarizability: 20.040138 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false