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

• ChemBase ID: 13222
• Molecular Formular: C15H18N2O
• Molecular Mass: 242.31622
• Monoisotopic Mass: 242.14191321
• SMILES: c1cncc(c1)CNCc1c(cccc1)OCC
• Canonical SMILES: CCOc1ccccc1CNCc1cccnc1
• InChI: InChI=1S/C15H18N2O/c1-2-18-15-8-4-3-7-14(15)12-17-11-13-6-5-9-16-10-13/h3-10,17H,2,11-12H2,1H3
• InChIKey: RYNAEXNJGSTGIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(2-ethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (2-Ethoxy-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03724414
• PubChem SID: 160976529
• PubChem CID: 834003

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29521737
• LogD (pH = 7.4): 1.4396901
• Log P: 2.2375321
• Molar Refractivity: 72.9735 cm^3
• Polarizability: 28.611135 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