3-tert-butylaniline hydrochloride

• ChemBase ID: 87589
• Molecular Formular: C10H16ClN
• Molecular Mass: 185.69374
• Monoisotopic Mass: 185.0971272
• SMILES: Nc1cc(ccc1)C(C)(C)C.Cl
• Canonical SMILES: Nc1cccc(c1)C(C)(C)C.Cl
• InChI: InChI=1S/C10H15N.ClH/c1-10(2,3)8-5-4-6-9(11)7-8;/h4-7H,11H2,1-3H3;1H
• InChIKey: BACCRCHRMWNPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylaniline hydrochloride
• IUPAC Traditional name: 3-tert-butylaniline hydrochloride
• Synonyms: 3-(tert-Butyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD08273794
• PubChem SID: 162074629
• PubChem CID: 20245856

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6212218
• LogD (pH = 7.4): 2.6884472
• Log P: 2.689376
• Molar Refractivity: 49.4243 cm^3
• Polarizability: 18.801702 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/15mm

Safety Information

• Storage Warning: Irritant