4-[2-(2-methoxyphenyl)ethyl]aniline hydrochloride

• ChemBase ID: 15904
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1c(ccc(c1)CCc1ccccc1OC)N.Cl
• Canonical SMILES: COc1ccccc1CCc1ccc(cc1)N.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-17-15-5-3-2-4-13(15)9-6-12-7-10-14(16)11-8-12;/h2-5,7-8,10-11H,6,9,16H2,1H3;1H
• InChIKey: SZZVKCWGFNBUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methoxyphenyl)ethyl]aniline hydrochloride
• IUPAC Traditional name: 4-[2-(2-methoxyphenyl)ethyl]aniline hydrochloride
• Synonyms: {4-[2-(2-Methoxyphenyl)ethyl]phenyl}amine hydrochloride

Database IDs

• CAS Number: 1185296-91-6
• MDL Number: MFCD06800947
• PubChem SID: 160979211
• PubChem CID: 45075119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4731488
• LogD (pH = 7.4): 3.5223463
• Log P: 3.5230112
• Molar Refractivity: 71.5598 cm^3
• Polarizability: 27.143135 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