N-(2-phenylethyl)aniline

• ChemBase ID: 29201
• Molecular Formular: C14H15N
• Molecular Mass: 197.2756
• Monoisotopic Mass: 197.12044949
• SMILES: N(c1ccccc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCNc1ccccc1
• InChI: InChI=1S/C14H15N/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1-10,15H,11-12H2
• InChIKey: REUFZACIJMPYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)aniline
• IUPAC Traditional name: N-(2-phenylethyl)aniline
• Synonyms: N-(2-phenylethyl)aniline; N-Phenethyl-N-phenylamine

Database IDs

• CAS Number: 3441-11-0
• MDL Number: MFCD00043990
• PubChem SID: 160992508
• PubChem CID: 74443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3690088
• LogD (pH = 7.4): 3.457898
• Log P: 3.4591582
• Molar Refractivity: 65.6194 cm^3
• Polarizability: 24.75436 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.738

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%