2-chloro-N-{3-[methyl(phenyl)amino]propyl}acetamide hydrochloride

• ChemBase ID: 251648
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: C(=O)(NCCCN(c1ccccc1)C)CCl.Cl
• Canonical SMILES: ClCC(=O)NCCCN(c1ccccc1)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-15(11-6-3-2-4-7-11)9-5-8-14-12(16)10-13;/h2-4,6-7H,5,8-10H2,1H3,(H,14,16);1H
• InChIKey: WLYCKEYXWMYXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-[methyl(phenyl)amino]propyl}acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-{3-[methyl(phenyl)amino]propyl}acetamide hydrochloride
• Synonyms: 2-chloro-N-{3-[methyl(phenyl)amino]propyl}acetamide hydrochloride

Database IDs

• MDL Number: MFCD07838449
• PubChem SID: 164307558
• PubChem CID: 16277566

CALCULATED PROPERTIES

• Acid pKa: 13.634379
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4322976
• LogD (pH = 7.4): 1.6958071
• Log P: 1.700456
• Molar Refractivity: 67.4988 cm^3
• Polarizability: 25.54992 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%
• Salt Data: HCl