[(3-chloro-4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine hydrochloride

• ChemBase ID: 124097
• Molecular Formular: C14H16Cl2N2O
• Molecular Mass: 299.19564
• Monoisotopic Mass: 298.0639685
• SMILES: c1(c(ccc(c1)CNCc1ncccc1)OC)Cl.Cl
• Canonical SMILES: COc1ccc(cc1Cl)CNCc1ccccn1.Cl
• InChI: InChI=1S/C14H15ClN2O.ClH/c1-18-14-6-5-11(8-13(14)15)9-16-10-12-4-2-3-7-17-12;/h2-8,16H,9-10H2,1H3;1H
• InChIKey: JOIOHIWHDSITID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: [(3-chloro-4-methoxyphenyl)methyl](pyridin-2-ylmethyl)amine hydrochloride
• Synonyms: N-(3-chloro-4-methoxybenzyl)-1-(pyridin-2-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 162218450
• PubChem CID: 51051946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42062765
• LogD (pH = 7.4): 2.1040418
• Log P: 2.5662405
• Molar Refractivity: 72.5075 cm^3
• Polarizability: 28.625805 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl