2-tert-butylaniline hydrochloride

• ChemBase ID: 82967
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: Nc1c(cccc1)C(C)(C)C.Cl
• Canonical SMILES: Nc1ccccc1C(C)(C)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-10(2,3)8-6-4-5-7-9(8)11;/h4-7H,11H2,1-3H3;1H
• InChIKey: KPJUKKJWHVFWLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylaniline hydrochloride
• IUPAC Traditional name: 2-tert-butylaniline hydrochloride
• Synonyms: 2-(tert-butyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD01763999
• PubChem SID: 162070086
• PubChem CID: 2779377

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.665867
• LogD (pH = 7.4): 2.6890721
• Log P: 2.689376
• Molar Refractivity: 49.4243 cm^3
• Polarizability: 18.80181 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true