3-(4-methoxypyridin-2-yl)propan-1-amine

• ChemBase ID: 815108
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: C(CCc1nccc(c1)OC)N
• Canonical SMILES: COc1cc(CCCN)ncc1
• InChI: InChI=1S/C9H14N2O/c1-12-9-4-6-11-8(7-9)3-2-5-10/h4,6-7H,2-3,5,10H2,1H3
• InChIKey: LCGDTCDIGSIGER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxypyridin-2-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-methoxypyridin-2-yl)propan-1-amine
• Synonyms: 3-(4-methoxypyridin-2-yl)propan-1-amine

Database IDs

• CAS Number: 1060805-41-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.967336
• LogD (pH = 7.4): -2.1705635
• Log P: 0.3308164
• Molar Refractivity: 47.7699 cm^3
• Polarizability: 18.918291 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%