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

• ChemBase ID: 236835
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(c(ccc(c1)C)CN)OCC1OCCC1
• Canonical SMILES: NCc1ccc(cc1OCC1CCCO1)C
• InChI: InChI=1S/C13H19NO2/c1-10-4-5-11(8-14)13(7-10)16-9-12-3-2-6-15-12/h4-5,7,12H,2-3,6,8-9,14H2,1H3
• InChIKey: XKJGVUBROYSFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16731726
• PubChem SID: 164292745
• PubChem CID: 62306598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0320363
• LogD (pH = 7.4): 0.2795808
• Log P: 1.8733534
• Molar Refractivity: 64.2905 cm^3
• Polarizability: 25.30463 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.877

Product Information

• Purity: 95%