(propan-2-yl)({[2-(pyridin-2-yl)phenyl]methyl})amine

• ChemBase ID: 245058
• Molecular Formular: C15H18N2
• Molecular Mass: 226.31682
• Monoisotopic Mass: 226.14699859
• SMILES: c1(c2ncccc2)c(CNC(C)C)cccc1
• Canonical SMILES: CC(NCc1ccccc1c1ccccn1)C
• InChI: InChI=1S/C15H18N2/c1-12(2)17-11-13-7-3-4-8-14(13)15-9-5-6-10-16-15/h3-10,12,17H,11H2,1-2H3
• InChIKey: VOSROFQTRWMDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)({[2-(pyridin-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: isopropyl({[2-(pyridin-2-yl)phenyl]methyl})amine
• Synonyms: (propan-2-yl)({[2-(pyridin-2-yl)phenyl]methyl})amine

Database IDs

• MDL Number: MFCD19172732
• PubChem SID: 164300968
• PubChem CID: 55244842

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.102224536
• LogD (pH = 7.4): 0.54947317
• Log P: 3.1203809
• Molar Refractivity: 71.0807 cm^3
• Polarizability: 29.425903 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.649

Product Information

• Purity: 95%