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

• ChemBase ID: 237811
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(ccc(c1)C)CN)OC1CCOC1
• Canonical SMILES: NCc1ccc(cc1OC1COCC1)C
• InChI: InChI=1S/C12H17NO2/c1-9-2-3-10(7-13)12(6-9)15-11-4-5-14-8-11/h2-3,6,11H,4-5,7-8,13H2,1H3
• InChIKey: IMQLXVLZHXSWBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18364513
• PubChem SID: 164293721
• PubChem CID: 63558604

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5489479
• LogD (pH = 7.4): -0.23611996
• Log P: 1.3559908
• Molar Refractivity: 59.6459 cm^3
• Polarizability: 23.46131 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.258

Product Information

• Purity: 95%