[(3-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine trihydrochloride

• ChemBase ID: 24048
• Molecular Formular: C13H18Cl3N3
• Molecular Mass: 322.66112
• Monoisotopic Mass: 321.05663063
• SMILES: c1(c(cccn1)C)CNCc1cccnc1.Cl.Cl.Cl
• Canonical SMILES: Cc1cccnc1CNCc1cccnc1.Cl.Cl.Cl
• InChI: InChI=1S/C13H15N3.3ClH/c1-11-4-2-7-16-13(11)10-15-9-12-5-3-6-14-8-12;;;/h2-8,15H,9-10H2,1H3;3*1H
• InChIKey: CIHVBRBMKUBLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine trihydrochloride
• IUPAC Traditional name: [(3-methylpyridin-2-yl)methyl](pyridin-3-ylmethyl)amine trihydrochloride
• Synonyms: (3-Methyl-pyridin-2-ylmethyl)-pyridin-3-ylmethyl-amine trihydrochloride

Database IDs

• MDL Number: MFCD09997619
• PubChem SID: 160987355
• PubChem CID: 46735953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64059776
• LogD (pH = 7.4): 1.0147555
• Log P: 1.4156162
• Molar Refractivity: 64.1238 cm^3
• Polarizability: 25.116224 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false