N-[(3-ethoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 29672
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N(c1cc(OCC2OCCC2)ccc1)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CNc1cccc(c1)OCC1CCCO1
• InChI: InChI=1S/C20H25NO3/c1-2-22-18-8-3-6-16(12-18)14-21-17-7-4-9-19(13-17)24-15-20-10-5-11-23-20/h3-4,6-9,12-13,20-21H,2,5,10-11,14-15H2,1H3
• InChIKey: NYOLMSDLCJIJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: N-[(3-ethoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
• Synonyms: N-(3-Ethoxybenzyl)-3-(tetrahydro-2-furanylmethoxy)aniline

Database IDs

• MDL Number: MFCD10688261
• PubChem SID: 160992979
• PubChem CID: 46736358

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.626582
• LogD (pH = 7.4): 3.6305013
• Log P: 3.6305516
• Molar Refractivity: 96.7941 cm^3
• Polarizability: 37.109768 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false