2-{[benzyl(methyl)amino]methyl}cyclohexan-1-one hydrochloride

• ChemBase ID: 161640
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: C1(=O)CCCCC1CN(C)Cc1ccccc1.Cl
• Canonical SMILES: CN(CC1CCCCC1=O)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H21NO.ClH/c1-16(11-13-7-3-2-4-8-13)12-14-9-5-6-10-15(14)17;/h2-4,7-8,14H,5-6,9-12H2,1H3;1H
• InChIKey: MWEDXFPWOLGOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[benzyl(methyl)amino]methyl}cyclohexan-1-one hydrochloride
• IUPAC Traditional name: 2-{[benzyl(methyl)amino]methyl}cyclohexan-1-one hydrochloride
• Synonyms: 2-[[Methyl(phenylmethyl)amino]methyl]cyclohexanone, Hydrochloride; 2-[(Benzylmethylamino)methyl]cyclohexanone, Hydrochloride; 2-[(N-Benzyl-N-methyl)aminomethyl]cyclohexanone, Hydrochloride

Database IDs

• CAS Number: 6333-27-3
• PubChem SID: 162255775
• PubChem CID: 46783648

CALCULATED PROPERTIES

• Acid pKa: 19.164907
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.16840775
• LogD (pH = 7.4): 1.8779356
• Log P: 3.183629
• Molar Refractivity: 70.936 cm^3
• Polarizability: 27.796358 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 140-142°C