1-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase ID: 18645
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: N1(Cc2cnccc2)CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C11H17N3/c12-11-3-6-14(7-4-11)9-10-2-1-5-13-8-10/h1-2,5,8,11H,3-4,6-7,9,12H2
• InChIKey: MSXJQLZTWITCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: 1-(pyridin-3-ylmethyl)piperidin-4-amine
• Synonyms: 1-(pyridin-3-ylmethyl)piperidin-4-amine; 1-Pyridin-3-ylmethyl-piperidin-4-ylamine

Database IDs

• CAS Number: 160357-88-0
• MDL Number: MFCD08059920
• PubChem SID: 160981952
• PubChem CID: 6484204

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.0002866
• LogD (pH = 7.4): -3.0950918
• Log P: -0.09185205
• Molar Refractivity: 57.8256 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