N-ethyl-3-(2-phenylethoxy)aniline

• ChemBase ID: 28688
• Molecular Formular: C16H19NO
• Molecular Mass: 241.32816
• Monoisotopic Mass: 241.14666423
• SMILES: c1c(NCC)cccc1OCCc1ccccc1
• Canonical SMILES: CCNc1cccc(c1)OCCc1ccccc1
• InChI: InChI=1S/C16H19NO/c1-2-17-15-9-6-10-16(13-15)18-12-11-14-7-4-3-5-8-14/h3-10,13,17H,2,11-12H2,1H3
• InChIKey: QHDDIOHTGWTMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-(2-phenylethoxy)aniline
• IUPAC Traditional name: N-ethyl-3-(2-phenylethoxy)aniline
• Synonyms: N-Ethyl-3-(phenethyloxy)aniline

Database IDs

• MDL Number: MFCD10687407
• PubChem SID: 160991995
• PubChem CID: 28307771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6199453
• LogD (pH = 7.4): 3.6577904
• Log P: 3.658295
• Molar Refractivity: 76.8312 cm^3
• Polarizability: 29.06893 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false