N-{[3-(pyridin-3-yl)phenyl]methyl}cyclopropanamine

• ChemBase ID: 240741
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: C1(CC1)NCc1cc(c2cnccc2)ccc1
• Canonical SMILES: c1ccc(cn1)c1cccc(c1)CNC1CC1
• InChI: InChI=1S/C15H16N2/c1-3-12(10-17-15-6-7-15)9-13(4-1)14-5-2-8-16-11-14/h1-5,8-9,11,15,17H,6-7,10H2
• InChIKey: CLNBDNHHYULYLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(pyridin-3-yl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[3-(pyridin-3-yl)phenyl]methyl}cyclopropanamine
• Synonyms: N-{[3-(pyridin-3-yl)phenyl]methyl}cyclopropanamine

Database IDs

• MDL Number: MFCD12860043
• PubChem SID: 164296651
• PubChem CID: 54911726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80524313
• LogD (pH = 7.4): 0.33346847
• Log P: 2.426712
• Molar Refractivity: 69.4965 cm^3
• Polarizability: 28.67239 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%