[4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanamine

• ChemBase ID: 236751
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(ccc(c1)C)CN)OCC1COCC1
• Canonical SMILES: NCc1ccc(cc1OCC1COCC1)C
• InChI: InChI=1S/C13H19NO2/c1-10-2-3-12(7-14)13(6-10)16-9-11-4-5-15-8-11/h2-3,6,11H,4-5,7-9,14H2,1H3
• InChIKey: JBPMLIRZXQJDRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanamine
• IUPAC Traditional name: [4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanamine
• Synonyms: [4-methyl-2-(oxolan-3-ylmethoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD16731751
• PubChem SID: 164292661
• PubChem CID: 62306629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4321182
• LogD (pH = 7.4): -0.12122229
• Log P: 1.4735392
• Molar Refractivity: 64.6295 cm^3
• Polarizability: 25.304737 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.334

Product Information

• Purity: 95%