4-methyl-2-(2-phenylethoxy)aniline hydrochloride

• ChemBase ID: 19875
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1(c(ccc(c1)C)N)OCCc1ccccc1.Cl
• Canonical SMILES: Cc1ccc(c(c1)OCCc1ccccc1)N.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-12-7-8-14(16)15(11-12)17-10-9-13-5-3-2-4-6-13;/h2-8,11H,9-10,16H2,1H3;1H
• InChIKey: HOVFUZXDGKIJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-phenylethoxy)aniline hydrochloride
• IUPAC Traditional name: 4-methyl-2-(2-phenylethoxy)aniline hydrochloride
• Synonyms: 4-Methyl-2-(phenethyloxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD09997936
• PubChem SID: 160983182
• PubChem CID: 46735564

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.433044
• LogD (pH = 7.4): 3.5120962
• Log P: 3.5132043
• Molar Refractivity: 71.6304 cm^3
• Polarizability: 27.14328 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false