[(4-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 13273
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C1(CNCc2ccc(cc2)OCC)OCCC1
• Canonical SMILES: CCOc1ccc(cc1)CNCC1CCCO1
• InChI: InChI=1S/C14H21NO2/c1-2-16-13-7-5-12(6-8-13)10-15-11-14-4-3-9-17-14/h5-8,14-15H,2-4,9-11H2,1H3
• InChIKey: UPMNIKCKTURHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(4-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (4-Ethoxy-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine

Database IDs

• MDL Number: MFCD03724437
• PubChem SID: 160976580
• PubChem CID: 2959114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.96284336
• LogD (pH = 7.4): 0.35842517
• Log P: 2.1493204
• Molar Refractivity: 68.7725 cm^3
• Polarizability: 27.226385 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false