1-(pyridin-3-ylmethyl)piperidin-3-amine trihydrochloride

• ChemBase ID: 37129
• Molecular Formular: C11H20Cl3N3
• Molecular Mass: 300.6556
• Monoisotopic Mass: 299.0722807
• SMILES: N1(Cc2cnccc2)CC(N)CCC1.Cl.Cl.Cl
• Canonical SMILES: NC1CCCN(C1)Cc1cccnc1.Cl.Cl.Cl
• InChI: InChI=1S/C11H17N3.3ClH/c12-11-4-2-6-14(9-11)8-10-3-1-5-13-7-10;;;/h1,3,5,7,11H,2,4,6,8-9,12H2;3*1H
• InChIKey: WETATJFYJAWXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)piperidin-3-amine trihydrochloride
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)piperidin-3-amine trihydrochloride
• Synonyms: 1-(Pyridin-3-ylmethyl)piperidin-3-amine trihydrochloride

Database IDs

• MDL Number: MFCD12028099
• PubChem SID: 161000436
• PubChem CID: 44120462

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5169652
• LogD (pH = 7.4): -1.8577497
• Log P: 0.36555088
• Molar Refractivity: 57.6048 cm^3
• Polarizability: 22.817152 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false