[2-(propan-2-yloxy)pyridin-3-yl]methanamine

• ChemBase ID: 258569
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(c(CN)cccn1)OC(C)C
• Canonical SMILES: NCc1cccnc1OC(C)C
• InChI: InChI=1S/C9H14N2O/c1-7(2)12-9-8(6-10)4-3-5-11-9/h3-5,7H,6,10H2,1-2H3
• InChIKey: WVDJPTOJLZXHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yloxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: (2-isopropoxypyridin-3-yl)methanamine
• Synonyms: [2-(propan-2-yloxy)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD09805846
• PubChem SID: 164314479
• PubChem CID: 20121322

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6856387
• LogD (pH = 7.4): -0.15442944
• Log P: 1.091511
• Molar Refractivity: 48.3186 cm^3
• Polarizability: 18.997934 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.255

Product Information

• Purity: 95%