2-chloro-N-[4-(dimethylamino)phenyl]propanamide hydrochloride

• ChemBase ID: 233602
• Molecular Formular: C11H16Cl2N2O
• Molecular Mass: 263.16354
• Monoisotopic Mass: 262.0639685
• SMILES: C(=O)(Nc1ccc(N(C)C)cc1)C(Cl)C.Cl
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1)N(C)C.Cl
• InChI: InChI=1S/C11H15ClN2O.ClH/c1-8(12)11(15)13-9-4-6-10(7-5-9)14(2)3;/h4-8H,1-3H3,(H,13,15);1H
• InChIKey: MPRKXVFDHPYQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(dimethylamino)phenyl]propanamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[4-(dimethylamino)phenyl]propanamide hydrochloride
• Synonyms: 2-chloro-N-[4-(dimethylamino)phenyl]propanamide hydrochloride

Database IDs

• CAS Number: 50983-91-0
• MDL Number: MFCD08447131
• PubChem SID: 164289512
• PubChem CID: 43810408

CALCULATED PROPERTIES

• Acid pKa: 14.682932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3738964
• LogD (pH = 7.4): 2.4244242
• Log P: 2.4251082
• Molar Refractivity: 64.5967 cm^3
• Polarizability: 23.69929 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.468

Product Information

• Purity: 95%
• Salt Data: HCl