1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine dihydrochloride

• ChemBase ID: 31573
• Molecular Formular: C12H21Cl2N3
• Molecular Mass: 278.22124
• Monoisotopic Mass: 277.11125305
• SMILES: N1(CCC(NCc2cnccc2)CC1)C.Cl.Cl
• Canonical SMILES: CN1CCC(CC1)NCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C12H19N3.2ClH/c1-15-7-4-12(5-8-15)14-10-11-3-2-6-13-9-11;;/h2-3,6,9,12,14H,4-5,7-8,10H2,1H3;2*1H
• InChIKey: AYZXWTJXJWXNBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine dihydrochloride
• IUPAC Traditional name: 1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine dihydrochloride
• Synonyms: (1-Methyl-piperidin-4-yl)-pyridin-3-ylmethylamine-dihydrochloride

Database IDs

• MDL Number: MFCD11506592
• PubChem SID: 160994880
• PubChem CID: 46736521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7143707
• LogD (pH = 7.4): -2.2036183
• Log P: 0.34072834
• Molar Refractivity: 62.6002 cm^3
• Polarizability: 24.663136 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false