2-(2-methylpropoxy)aniline hydrochloride

• ChemBase ID: 45255
• Molecular Formular: C10H16ClNO
• Molecular Mass: 201.69314
• Monoisotopic Mass: 201.09204182
• SMILES: O(c1c(N)cccc1)CC(C)C.Cl
• Canonical SMILES: CC(COc1ccccc1N)C.Cl
• InChI: InChI=1S/C10H15NO.ClH/c1-8(2)7-12-10-6-4-3-5-9(10)11;/h3-6,8H,7,11H2,1-2H3;1H
• InChIKey: XBRSTMGBTSKQDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpropoxy)aniline hydrochloride
• IUPAC Traditional name: 2-(2-methylpropoxy)aniline hydrochloride
• Synonyms: (2-Isobutoxyphenyl)amine hydrochloride

Database IDs

• MDL Number: MFCD08166751
• PubChem SID: 162050018
• PubChem CID: 16641302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1921225
• LogD (pH = 7.4): 2.2304404
• Log P: 2.2309518
• Molar Refractivity: 50.9658 cm^3
• Polarizability: 19.520988 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