4-[3-(propan-2-yl)phenoxy]aniline hydrochloride

• ChemBase ID: 20143
• Molecular Formular: C15H18ClNO
• Molecular Mass: 263.76252
• Monoisotopic Mass: 263.10769188
• SMILES: c1cc(Oc2ccc(N)cc2)cc(c1)C(C)C.Cl
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)C(C)C.Cl
• InChI: InChI=1S/C15H17NO.ClH/c1-11(2)12-4-3-5-15(10-12)17-14-8-6-13(16)7-9-14;/h3-11H,16H2,1-2H3;1H
• InChIKey: MDTRPRPCDGDNGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(propan-2-yl)phenoxy]aniline hydrochloride
• IUPAC Traditional name: 4-(3-isopropylphenoxy)aniline hydrochloride
• Synonyms: 4-(3-Isopropylphenoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD11506376
• PubChem SID: 160983450
• PubChem CID: 46735576

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.862903
• LogD (pH = 7.4): 3.8892694
• Log P: 3.8896163
• Molar Refractivity: 71.19 cm^3
• Polarizability: 27.279705 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false