2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamide hydrochloride

• ChemBase ID: 254662
• Molecular Formular: C11H22Cl2N2O
• Molecular Mass: 269.21118
• Monoisotopic Mass: 268.11091869
• SMILES: C1(N(C)C)(CNC(=O)CCl)CCCCC1.Cl
• Canonical SMILES: ClCC(=O)NCC1(CCCCC1)N(C)C.Cl
• InChI: InChI=1S/C11H21ClN2O.ClH/c1-14(2)11(6-4-3-5-7-11)9-13-10(15)8-12;/h3-9H2,1-2H3,(H,13,15);1H
• InChIKey: OPVYQJVNQFQOME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamide hydrochloride
• Synonyms: 2-chloro-N-{[1-(dimethylamino)cyclohexyl]methyl}acetamide hydrochloride

Database IDs

• MDL Number: MFCD09971353
• PubChem SID: 164310572
• PubChem CID: 43810488

CALCULATED PROPERTIES

• Acid pKa: 13.628629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9053919
• LogD (pH = 7.4): -0.59868443
• Log P: 1.4724153
• Molar Refractivity: 63.0387 cm^3
• Polarizability: 24.826952 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%