{[4-(propan-2-yl)phenyl]methyl}(pyridin-4-ylmethyl)amine

• ChemBase ID: 15652
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: c1(ccc(cc1)CNCc1ccncc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNCc1ccncc1)C
• InChI: InChI=1S/C16H20N2/c1-13(2)16-5-3-14(4-6-16)11-18-12-15-7-9-17-10-8-15/h3-10,13,18H,11-12H2,1-2H3
• InChIKey: QWRFQUFONLSSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(propan-2-yl)phenyl]methyl}(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-isopropylphenyl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (4-Isopropylbenzyl)(pyridin-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD06800873
• PubChem SID: 160978959
• PubChem CID: 4723379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30858815
• LogD (pH = 7.4): 1.862774
• Log P: 3.2834046
• Molar Refractivity: 75.9525 cm^3
• Polarizability: 29.743702 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false