N-{[4-(piperidin-1-yl)phenyl]methyl}cyclopropanamine

• ChemBase ID: 101198
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: N1(c2ccc(CNC3CC3)cc2)CCCCC1
• Canonical SMILES: C1CCN(CC1)c1ccc(cc1)CNC1CC1
• InChI: InChI=1S/C15H22N2/c1-2-10-17(11-3-1)15-8-4-13(5-9-15)12-16-14-6-7-14/h4-5,8-9,14,16H,1-3,6-7,10-12H2
• InChIKey: UNFZQBXRXGLJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(piperidin-1-yl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[4-(piperidin-1-yl)phenyl]methyl}cyclopropanamine
• Synonyms: N-(4-piperidin-1-ylbenzyl)cyclopropanamine

Database IDs

• CAS Number: 857283-76-2
• MDL Number: MFCD07772814
• PubChem SID: 162087901
• PubChem CID: 7162339

CALCULATED PROPERTIES

• Log P: 2.9555693
• Molar Refractivity: 73.0878 cm^3
• Polarizability: 28.145872 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34640586
• LogD (pH = 7.4): 0.81979996

PROPERTIES

Product Information

• Purity: 95%