3-(2-phenylethoxy)aniline

• ChemBase ID: 31904
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1c(N)cccc1OCCc1ccccc1
• Canonical SMILES: Nc1cccc(c1)OCCc1ccccc1
• InChI: InChI=1S/C14H15NO/c15-13-7-4-8-14(11-13)16-10-9-12-5-2-1-3-6-12/h1-8,11H,9-10,15H2
• InChIKey: ATANNAJKSFDCGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethoxy)aniline
• IUPAC Traditional name: 3-(2-phenylethoxy)aniline
• Synonyms: 3-Phenethyloxy-phenylamine; 3-(2-phenylethoxy)aniline

Database IDs

• MDL Number: MFCD06801168
• PubChem SID: 160995211
• PubChem CID: 427434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9859946
• LogD (pH = 7.4): 2.9996066
• Log P: 2.9997828
• Molar Refractivity: 66.5892 cm^3
• Polarizability: 25.37681 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.101

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%