N-[(3,4-dimethoxyphenyl)methyl]cyclohexanamine hydrochloride

• ChemBase ID: 246137
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: c1(c(ccc(c1)CNC1CCCCC1)OC)OC.Cl
• Canonical SMILES: COc1cc(CNC2CCCCC2)ccc1OC.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-17-14-9-8-12(10-15(14)18-2)11-16-13-6-4-3-5-7-13;/h8-10,13,16H,3-7,11H2,1-2H3;1H
• InChIKey: FUSXQUAYAJCBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]cyclohexanamine hydrochloride
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]cyclohexanamine hydrochloride
• Synonyms: N-[(3,4-dimethoxyphenyl)methyl]cyclohexanamine hydrochloride

Database IDs

• MDL Number: MFCD03596849
• PubChem SID: 164302047
• PubChem CID: 24181987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19601405
• LogD (pH = 7.4): 0.6032698
• Log P: 3.0155227
• Molar Refractivity: 73.2466 cm^3
• Polarizability: 29.055468 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 3.199

Product Information

• Purity: 95%