[2-(propan-2-yloxy)pyridin-4-yl]methanamine

• ChemBase ID: 242105
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1(nccc(c1)CN)OC(C)C
• Canonical SMILES: NCc1ccnc(c1)OC(C)C
• InChI: InChI=1S/C9H14N2O/c1-7(2)12-9-5-8(6-10)3-4-11-9/h3-5,7H,6,10H2,1-2H3
• InChIKey: QMZPLCOKXAKKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(propan-2-yloxy)pyridin-4-yl]methanamine
• IUPAC Traditional name: (2-isopropoxypyridin-4-yl)methanamine
• Synonyms: [2-(propan-2-yloxy)pyridin-4-yl]methanamine

Database IDs

• MDL Number: MFCD09804003
• PubChem SID: 164298015
• PubChem CID: 20115455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.856777
• LogD (pH = 7.4): -0.6894353
• Log P: 1.091511
• Molar Refractivity: 48.3186 cm^3
• Polarizability: 18.997517 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%