2-chloro-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide hydrochloride

• ChemBase ID: 251383
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: C(=O)(NCc1ccc(CN(C)C)cc1)CCl.Cl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)CN(C)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-15(2)9-11-5-3-10(4-6-11)8-14-12(16)7-13;/h3-6H,7-9H2,1-2H3,(H,14,16);1H
• InChIKey: NALACCVJRCDZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-({4-[(dimethylamino)methyl]phenyl}methyl)acetamide hydrochloride
• Synonyms: 2-chloro-N-{4-[(dimethylamino)methyl]benzyl}acetamide hydrochloride

Database IDs

• MDL Number: MFCD07689460
• PubChem SID: 164307293
• PubChem CID: 16266959

CALCULATED PROPERTIES

• Acid pKa: 13.319266
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7638034
• LogD (pH = 7.4): -0.13617656
• Log P: 1.3966014
• Molar Refractivity: 67.2711 cm^3
• Polarizability: 25.923058 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.397

Product Information

• Purity: 95%
• Salt Data: HCl