3-chloro-4-(2-methylpropoxy)aniline hydrochloride

• ChemBase ID: 255680
• Molecular Formular: C10H15Cl2NO
• Molecular Mass: 236.1382
• Monoisotopic Mass: 235.05306947
• SMILES: c1(cc(N)ccc1OCC(C)C)Cl.Cl
• Canonical SMILES: CC(COc1ccc(cc1Cl)N)C.Cl
• InChI: InChI=1S/C10H14ClNO.ClH/c1-7(2)6-13-10-4-3-8(12)5-9(10)11;/h3-5,7H,6,12H2,1-2H3;1H
• InChIKey: RLVAVQDABPTUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(2-methylpropoxy)aniline hydrochloride
• IUPAC Traditional name: 3-chloro-4-(2-methylpropoxy)aniline hydrochloride
• Synonyms: 3-chloro-4-isobutoxyaniline hydrochloride

Database IDs

• MDL Number: MFCD09971646
• PubChem SID: 164311590
• PubChem CID: 42937476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8030107
• LogD (pH = 7.4): 2.8345785
• Log P: 2.8349965
• Molar Refractivity: 55.7706 cm^3
• Polarizability: 21.394415 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.155

Product Information

• Purity: 95%