3-chloro-N-[4-(dimethylamino)phenyl]propanamide

• ChemBase ID: 239782
• Molecular Formular: C11H15ClN2O
• Molecular Mass: 226.7026
• Monoisotopic Mass: 226.08729079
• SMILES: C(=O)(Nc1ccc(N(C)C)cc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C11H15ClN2O/c1-14(2)10-5-3-9(4-6-10)13-11(15)7-8-12/h3-6H,7-8H2,1-2H3,(H,13,15)
• InChIKey: KRBZJVYBZJOYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(dimethylamino)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[4-(dimethylamino)phenyl]propanamide
• Synonyms: 3-chloro-N-[4-(dimethylamino)phenyl]propanamide

Database IDs

• CAS Number: 544667-97-2
• MDL Number: MFCD03381968
• PubChem SID: 164295692
• PubChem CID: 4153351

CALCULATED PROPERTIES

• Acid pKa: 15.750331
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0397663
• LogD (pH = 7.4): 2.092639
• Log P: 2.0933566
• Molar Refractivity: 64.8022 cm^3
• Polarizability: 23.695883 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.918

Product Information

• Purity: 95%