[(3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 13221
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1cc(cc(c1)CNCc1cnccc1)OC
• Canonical SMILES: COc1cccc(c1)CNCc1cccnc1
• InChI: InChI=1S/C14H16N2O/c1-17-14-6-2-4-12(8-14)9-16-11-13-5-3-7-15-10-13/h2-8,10,16H,9,11H2,1H3
• InChIKey: JNAAJUSJXHDVPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(3-methoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: (3-Methoxy-benzyl)-pyridin-3-ylmethyl-amine

Database IDs

• MDL Number: MFCD03724413
• PubChem SID: 160976528
• PubChem CID: 846155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9465983
• LogD (pH = 7.4): 0.71808434
• Log P: 1.8807241
• Molar Refractivity: 68.2249 cm^3
• Polarizability: 26.765146 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