6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}pyridin-2-amine

• ChemBase ID: 4896
• Molecular Formular: C20H20N2O
• Molecular Mass: 304.3856
• Monoisotopic Mass: 304.15756327
• SMILES: COc1cccc(c1)c1cccc(CCc2cccc(N)n2)c1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)CCc1cccc(n1)N
• InChI: InChI=1S/C20H20N2O/c1-23-19-9-3-7-17(14-19)16-6-2-5-15(13-16)11-12-18-8-4-10-20(21)22-18/h2-10,13-14H,11-12H2,1H3,(H2,21,22)
• InChIKey: AEVBKBAFFJKFJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}pyridin-2-amine
• IUPAC Traditional name: 6-{2-[3-(3-methoxyphenyl)phenyl]ethyl}pyridin-2-amine
• Synonyms: 6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]PYRIDIN-2-AMINE

Database IDs

• PubChem SID: 160968328; 99443716
• PubChem CID: 11659487

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8018818
• LogD (pH = 7.4): 4.1362267
• Log P: 4.4209375
• Molar Refractivity: 94.4288 cm^3
• Polarizability: 37.25038 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.57
• LOG S: -5.17
• Solubility (Water): 2.05e-03 g/l

DETAILS

DrugBank - DB07245

Drug information: experimental