[(4-methoxy-2,5-dimethylphenyl)methyl](pyridin-4-ylmethyl)amine dihydrochloride

• ChemBase ID: 15658
• Molecular Formular: C16H22Cl2N2O
• Molecular Mass: 329.26468
• Monoisotopic Mass: 328.11091869
• SMILES: c1(CNCc2ccncc2)cc(c(cc1C)OC)C.Cl.Cl
• Canonical SMILES: COc1cc(C)c(cc1C)CNCc1ccncc1.Cl.Cl
• InChI: InChI=1S/C16H20N2O.2ClH/c1-12-9-16(19-3)13(2)8-15(12)11-18-10-14-4-6-17-7-5-14;;/h4-9,18H,10-11H2,1-3H3;2*1H
• InChIKey: RVKJMIRPNBWERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxy-2,5-dimethylphenyl)methyl](pyridin-4-ylmethyl)amine dihydrochloride
• IUPAC Traditional name: [(4-methoxy-2,5-dimethylphenyl)methyl](pyridin-4-ylmethyl)amine dihydrochloride
• Synonyms: (4-Methoxy-2,5-dimethylbenzyl)-(pyridin-4-ylmethyl)amine dihydrochloride

Database IDs

• MDL Number: MFCD06800918
• PubChem SID: 160978965
• PubChem CID: 45074986

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.061261084
• LogD (pH = 7.4): 1.4992416
• Log P: 2.9075668
• Molar Refractivity: 78.3073 cm^3
• Polarizability: 30.298311 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false