N-(pyridin-3-ylmethyl)cycloheptanamine

• ChemBase ID: 310790
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: n1cc(CNC2CCCCCC2)ccc1
• Canonical SMILES: C1CCCC(CC1)NCc1cccnc1
• InChI: InChI=1S/C13H20N2/c1-2-4-8-13(7-3-1)15-11-12-6-5-9-14-10-12/h5-6,9-10,13,15H,1-4,7-8,11H2
• InChIKey: FTRVXHDWFVARHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)cycloheptanamine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)cycloheptanamine
• Synonyms: N-(3-pyridinylmethyl)cycloheptanamine

Database IDs

• CAS Number: 179055-42-6
• MDL Number: MFCD07408153

CALCULATED PROPERTIES

• Polar Surface Area: 24.92 Å^2
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.646794
• LogD (pH = 7.4): 0.24451968
• Log P: 2.5577614
• Molar Refractivity: 62.7643 cm^3
• Polarizability: 24.988934 Å^3