N-{[2-(propan-2-yloxy)pyridin-4-yl]methyl}cyclopropanamine

• ChemBase ID: 242676
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: c1(nccc(c1)CNC1CC1)OC(C)C
• Canonical SMILES: CC(Oc1nccc(c1)CNC1CC1)C
• InChI: InChI=1S/C12H18N2O/c1-9(2)15-12-7-10(5-6-13-12)8-14-11-3-4-11/h5-7,9,11,14H,3-4,8H2,1-2H3
• InChIKey: NBINWMLKCIRIGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(propan-2-yloxy)pyridin-4-yl]methyl}cyclopropanamine
• IUPAC Traditional name: N-[(2-isopropoxypyridin-4-yl)methyl]cyclopropanamine
• Synonyms: N-{[2-(propan-2-yloxy)pyridin-4-yl]methyl}cyclopropanamine

Database IDs

• MDL Number: MFCD16704416
• PubChem SID: 164298586
• PubChem CID: 62291258

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0368996
• LogD (pH = 7.4): 0.45172745
• Log P: 1.989656
• Molar Refractivity: 60.3044 cm^3
• Polarizability: 23.796276 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.255

Product Information

• Purity: 95%