4-(propan-2-yloxy)aniline hydrochloride

• ChemBase ID: 17280
• Molecular Formular: C9H14ClNO
• Molecular Mass: 187.66656
• Monoisotopic Mass: 187.07639175
• SMILES: c1(ccc(cc1)N)OC(C)C.Cl
• Canonical SMILES: CC(Oc1ccc(cc1)N)C.Cl
• InChI: InChI=1S/C9H13NO.ClH/c1-7(2)11-9-5-3-8(10)4-6-9;/h3-7H,10H2,1-2H3;1H
• InChIKey: YCCQIOBEVPAFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)aniline hydrochloride
• IUPAC Traditional name: 4-isopropoxyaniline hydrochloride
• Synonyms: 4-Isopropoxy-phenylamine hydrochloride

Database IDs

• MDL Number: MFCD09064906
• PubChem SID: 160980587
• PubChem CID: 24820246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6049064
• LogD (pH = 7.4): 1.7576851
• Log P: 1.7600316
• Molar Refractivity: 46.389 cm^3
• Polarizability: 17.673548 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false