N-[(3,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine hydrochloride

• ChemBase ID: 246566
• Molecular Formular: C16H26ClNO2
• Molecular Mass: 299.83614
• Monoisotopic Mass: 299.16520676
• SMILES: c1(c(ccc(c1)CNC1C(C)CCCC1)OC)OC.Cl
• Canonical SMILES: COc1cc(CNC2CCCCC2C)ccc1OC.Cl
• InChI: InChI=1S/C16H25NO2.ClH/c1-12-6-4-5-7-14(12)17-11-13-8-9-15(18-2)16(10-13)19-3;/h8-10,12,14,17H,4-7,11H2,1-3H3;1H
• InChIKey: XGGOBSUYYCVKND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine hydrochloride
• Synonyms: N-[(3,4-dimethoxyphenyl)methyl]-2-methylcyclohexan-1-amine hydrochloride

Database IDs

• PubChem SID: 164302476
• PubChem CID: 71758024

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15968946
• LogD (pH = 7.4): 0.834633
• Log P: 3.3804955
• Molar Refractivity: 77.7182 cm^3
• Polarizability: 30.899984 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.718

Product Information

• Purity: 95%