N-(pyridin-3-ylmethyl)cyclohexanamine hydrochloride

• ChemBase ID: 12831
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: c1cncc(c1)CNC1CCCCC1.Cl
• Canonical SMILES: C1CCC(CC1)NCc1cccnc1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11;/h4-5,8-9,12,14H,1-3,6-7,10H2;1H
• InChIKey: BJVIPCDDJXBMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)cyclohexanamine hydrochloride
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)cyclohexanamine hydrochloride
• Synonyms: Cyclohexyl-pyridin-3-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06800485
• PubChem SID: 160976138
• PubChem CID: 24746985

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0828607
• LogD (pH = 7.4): -0.12114855
• Log P: 2.1131928
• Molar Refractivity: 58.1633 cm^3
• Polarizability: 23.142464 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false