3-(naphthalen-1-ylmethoxy)pyridin-2-amine

• ChemBase ID: 5721
• Molecular Formular: C16H14N2O
• Molecular Mass: 250.29516
• Monoisotopic Mass: 250.11061308
• SMILES: c1cc(c(N)nc1)OCc1c2ccccc2ccc1
• Canonical SMILES: Nc1ncccc1OCc1cccc2c1cccc2
• InChI: InChI=1S/C16H14N2O/c17-16-15(9-4-10-18-16)19-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H2,17,18)
• InChIKey: SZANYTFSQVBOBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(naphthalen-1-ylmethoxy)pyridin-2-amine
• IUPAC Traditional name: 3-(naphthalen-1-ylmethoxy)pyridin-2-amine
• Synonyms: 3-(1-NAPHTHYLMETHOXY)PYRIDIN-2-AMINE

Database IDs

• PubChem SID: 99444564; 160969148
• PubChem CID: 5326871

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1362448
• LogD (pH = 7.4): 3.024046
• Log P: 3.0773835
• Molar Refractivity: 76.441 cm^3
• Polarizability: 30.254084 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.24
• LOG S: -3.87
• Solubility (Water): 3.37e-02 g/l

DETAILS

DrugBank - DB08093

Drug information: experimental