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

• ChemBase ID: 20493
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1(c(ccc(c1)OCCc1ccccc1)N)C.Cl
• Canonical SMILES: Nc1ccc(cc1C)OCCc1ccccc1.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-12-11-14(7-8-15(12)16)17-10-9-13-5-3-2-4-6-13;/h2-8,11H,9-10,16H2,1H3;1H
• InChIKey: RDZZXXJPSKURPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12547704
• PubChem SID: 160983800
• PubChem CID: 46735601

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4075434
• LogD (pH = 7.4): 3.5116987
• Log P: 3.5132043
• Molar Refractivity: 71.6304 cm^3
• Polarizability: 27.142035 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-183°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false