N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanamine hydrochloride

• ChemBase ID: 14967
• Molecular Formular: C16H26ClNO2
• Molecular Mass: 299.83614
• Monoisotopic Mass: 299.16520676
• SMILES: c1(c(ccc(c1)CCNC1CCCCC1)OC)OC.Cl
• Canonical SMILES: COc1cc(CCNC2CCCCC2)ccc1OC.Cl
• InChI: InChI=1S/C16H25NO2.ClH/c1-18-15-9-8-13(12-16(15)19-2)10-11-17-14-6-4-3-5-7-14;/h8-9,12,14,17H,3-7,10-11H2,1-2H3;1H
• InChIKey: ZTMKDCVVHLZTJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanamine hydrochloride
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]cyclohexanamine hydrochloride
• Synonyms: Cyclohexyl-[2-(3,4-dimethoxy-phenyl)-ethyl]-amine hydrochloride

Database IDs

• MDL Number: MFCD06800475
• PubChem SID: 160978274
• PubChem CID: 16188114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0700539
• LogD (pH = 7.4): 0.45227844
• Log P: 3.304184
• Molar Refractivity: 78.0016 cm^3
• Polarizability: 30.824036 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false