[(4-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13223
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c1cncc(c1)CNCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CNCc1cccnc1
• InChI: InChI=1S/C15H18N2O/c1-2-18-15-7-5-13(6-8-15)10-17-12-14-4-3-9-16-11-14/h3-9,11,17H,2,10,12H2,1H3
• InChIKey: BPNSZEZLJVCJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(4-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (4-Ethoxy-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03724415
• PubChem SID: 160976530
• PubChem CID: 834002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62690055
• LogD (pH = 7.4): 1.0174161
• Log P: 2.2375321
• Molar Refractivity: 72.9735 cm^3
• Polarizability: 28.610888 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false