[2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine hydrochloride

• ChemBase ID: 12653
• Molecular Formular: C16H21ClN2O2
• Molecular Mass: 308.80314
• Monoisotopic Mass: 308.1291556
• SMILES: c1c(c(cc(c1)CCNCc1ccncc1)OC)OC.Cl
• Canonical SMILES: COc1cc(CCNCc2ccncc2)ccc1OC.Cl
• InChI: InChI=1S/C16H20N2O2.ClH/c1-19-15-4-3-13(11-16(15)20-2)5-10-18-12-14-6-8-17-9-7-14;/h3-4,6-9,11,18H,5,10,12H2,1-2H3;1H
• InChIKey: DMCSXPXFQXTOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl](pyridin-4-ylmethyl)amine hydrochloride
• Synonyms: [2-(3,4-Dimethoxy-phenyl)-ethyl]-pyridin-4-yl-methyl-amine hydrochloride

Database IDs

• CAS Number: 1185293-57-5
• MDL Number: MFCD06800597
• PubChem SID: 160975960
• PubChem CID: 45074807

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1603343
• LogD (pH = 7.4): -0.055379637
• Log P: 2.011714
• Molar Refractivity: 79.4431 cm^3
• Polarizability: 31.03389 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false