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

• ChemBase ID: 29058
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: O1C(CNCc2cc(OCC)ccc2)CCC1
• Canonical SMILES: CCOc1cccc(c1)CNCC1CCCO1
• InChI: InChI=1S/C14H21NO2/c1-2-16-13-6-3-5-12(9-13)10-15-11-14-7-4-8-17-14/h3,5-6,9,14-15H,2,4,7-8,10-11H2,1H3
• InChIKey: RQPJZAZHGWUZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: [(3-ethoxyphenyl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: (3-Ethoxyphenyl)-N-(tetrahydro-2-furanylmethyl)methanamine

Database IDs

• MDL Number: MFCD07188566
• PubChem SID: 160992365
• PubChem CID: 3162112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9454491
• LogD (pH = 7.4): 0.4190485
• Log P: 2.1493204
• Molar Refractivity: 68.7725 cm^3
• Polarizability: 27.226418 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