4-(3,4-dimethoxyphenyl)-4-({[(4-nitrophenyl)methyl]amino}methyl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 181477
• Molecular Formular: C22H29ClN2O5
• Molecular Mass: 436.92906
• Monoisotopic Mass: 436.17649972
• SMILES: [N+](=O)(c1ccc(cc1)CNCC1(c2cc(c(cc2)OC)OC)CCC(CC1)O)[O-].Cl
• Canonical SMILES: COc1ccc(cc1OC)C1(CNCc2ccc(cc2)[N+](=O)[O-])CCC(CC1)O.Cl
• InChI: InChI=1S/C22H28N2O5.ClH/c1-28-20-8-5-17(13-21(20)29-2)22(11-9-19(25)10-12-22)15-23-14-16-3-6-18(7-4-16)24(26)27;/h3-8,13,19,23,25H,9-12,14-15H2,1-2H3;1H
• InChIKey: NBVAVZCMISRYMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-4-({[(4-nitrophenyl)methyl]amino}methyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-4-({[(4-nitrophenyl)methyl]amino}methyl)cyclohexan-1-ol hydrochloride

Database IDs

• PubChem SID: 164237387
• PubChem CID: 52993183

CALCULATED PROPERTIES

• Acid pKa: 15.25892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2141706
• LogD (pH = 7.4): 1.2612002
• Log P: 3.3956058
• Molar Refractivity: 111.4647 cm^3
• Polarizability: 42.889698 Å^3
• Polar Surface Area: 96.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds