2-[2-(3-methoxyphenyl)ethyl]aniline hydrochloride

• ChemBase ID: 15901
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1ccc(c(c1)CCc1cc(ccc1)OC)N.Cl
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1N.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-17-14-7-4-5-12(11-14)9-10-13-6-2-3-8-15(13)16;/h2-8,11H,9-10,16H2,1H3;1H
• InChIKey: SDEWQKXSRLZCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)ethyl]aniline hydrochloride
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)ethyl]aniline hydrochloride
• Synonyms: {2-[2-(3-Methoxyphenyl)ethyl]phenyl}amine hydrochloride

Database IDs

• CAS Number: 1185296-17-6
• MDL Number: MFCD06800945
• PubChem SID: 160979208
• PubChem CID: 45075116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5044115
• LogD (pH = 7.4): 3.522772
• Log P: 3.5230112
• Molar Refractivity: 71.5598 cm^3
• Polarizability: 27.143173 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