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

• ChemBase ID: 13261
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1CC(OC1)CNCc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CNCC1CCCO1
• InChI: InChI=1S/C14H21NO/c1-2-12-5-7-13(8-6-12)10-15-11-14-4-3-9-16-14/h5-8,14-15H,2-4,9-11H2,1H3
• InChIKey: XBUDNMPAZHJEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03446309
• PubChem SID: 160976568
• PubChem CID: 2959685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23231225
• LogD (pH = 7.4): 1.002143
• Log P: 2.9081738
• Molar Refractivity: 67.2029 cm^3
• Polarizability: 26.495337 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false