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

• ChemBase ID: 31651
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O1C(COc2cc(CN)ccc2)CCC1
• Canonical SMILES: NCc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C12H17NO2/c13-8-10-3-1-4-11(7-10)15-9-12-5-2-6-14-12/h1,3-4,7,12H,2,5-6,8-9,13H2
• InChIKey: VQHVEECMNCLZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(oxolan-2-ylmethoxy)phenyl]methanamine
• IUPAC Traditional name: [3-(oxolan-2-ylmethoxy)phenyl]methanamine
• Synonyms: 3-(Tetrahydro-furan-2-ylmethoxy)-benzylamine; [3-(oxolan-2-ylmethoxy)phenyl]methanamine

Database IDs

• MDL Number: MFCD08690186
• PubChem SID: 160994958
• PubChem CID: 16774688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6205211
• LogD (pH = 7.4): -0.6260847
• Log P: 1.3599321
• Molar Refractivity: 59.2493 cm^3
• Polarizability: 23.53904 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.378

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%