{2-[(4-methylpentan-2-yl)oxy]pyridin-4-yl}methanamine

• ChemBase ID: 272658
• Molecular Formular: C12H20N2O
• Molecular Mass: 208.3
• Monoisotopic Mass: 208.15756327
• SMILES: c1(nccc(c1)CN)OC(CC(C)C)C
• Canonical SMILES: NCc1ccnc(c1)OC(CC(C)C)C
• InChI: InChI=1S/C12H20N2O/c1-9(2)6-10(3)15-12-7-11(8-13)4-5-14-12/h4-5,7,9-10H,6,8,13H2,1-3H3
• InChIKey: VOJHKEXYZCVKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(4-methylpentan-2-yl)oxy]pyridin-4-yl}methanamine
• IUPAC Traditional name: {2-[(4-methylpentan-2-yl)oxy]pyridin-4-yl}methanamine
• Synonyms: {2-[(4-methylpentan-2-yl)oxy]pyridin-4-yl}methanamine

Database IDs

• MDL Number: MFCD09804346
• PubChem SID: 164328568
• PubChem CID: 18069811

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60264224
• LogD (pH = 7.4): 0.56480306
• Log P: 2.345621
• Molar Refractivity: 61.9922 cm^3
• Polarizability: 24.530228 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%