[(4-methoxyphenyl)methyl](pyridin-4-ylmethyl)amine

• ChemBase ID: 13239
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1c(ccc(c1)CNCc1ccncc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1ccncc1
• InChI: InChI=1S/C14H16N2O/c1-17-14-4-2-12(3-5-14)10-16-11-13-6-8-15-9-7-13/h2-9,16H,10-11H2,1H3
• InChIKey: KBNFRPONBFIITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl](pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl](pyridin-4-ylmethyl)amine
• Synonyms: (4-methoxybenzyl)(pyridin-4-ylmethyl)amine; (4-Methoxy-benzyl)-pyridin-4-ylmethyl-amine

Database IDs

• CAS Number: 418791-10-3
• MDL Number: MFCD01134923
• PubChem SID: 160976546
• PubChem CID: 1075950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0384128
• LogD (pH = 7.4): 0.56686777
• Log P: 1.8807241
• Molar Refractivity: 68.2249 cm^3
• Polarizability: 26.764853 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false