4-[4-(butan-2-yl)phenoxy]-2-methylaniline hydrochloride

• ChemBase ID: 20551
• Molecular Formular: C17H22ClNO
• Molecular Mass: 291.81568
• Monoisotopic Mass: 291.13899201
• SMILES: c1(c(ccc(c1)Oc1ccc(cc1)C(C)CC)N)C.Cl
• Canonical SMILES: CCC(c1ccc(cc1)Oc1ccc(c(c1)C)N)C.Cl
• InChI: InChI=1S/C17H21NO.ClH/c1-4-12(2)14-5-7-15(8-6-14)19-16-9-10-17(18)13(3)11-16;/h5-12H,4,18H2,1-3H3;1H
• InChIKey: LIKFMKSWQNPNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(butan-2-yl)phenoxy]-2-methylaniline hydrochloride
• IUPAC Traditional name: 2-methyl-4-[4-(sec-butyl)phenoxy]aniline hydrochloride
• Synonyms: 4-[4-(sec-Butyl)phenoxy]-2-methylphenylamine hydrochloride

Database IDs

• MDL Number: MFCD09064895
• PubChem SID: 160983858
• PubChem CID: 45075291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.826674
• LogD (pH = 7.4): 4.8473363
• Log P: 4.847606
• Molar Refractivity: 80.8322 cm^3
• Polarizability: 30.891932 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