3-(propan-2-yl)aniline

• ChemBase ID: 74131
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: Nc1cc(ccc1)C(C)C
• Canonical SMILES: Nc1cccc(c1)C(C)C
• InChI: InChI=1S/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3
• InChIKey: XCCNRBCNYGWTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)aniline
• IUPAC Traditional name: 3-isopropylaniline
• Synonyms: 3-(1-Methylethyl)aniline; 3-Aminoisopropylbenzene; 3-Isopropylaniline

Database IDs

• CAS Number: 5369-16-4
• MDL Number: MFCD00092918
• PubChem SID: 162039050
• PubChem CID: 458679

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.315044
• LogD (pH = 7.4): 2.3883092
• Log P: 2.389329
• Molar Refractivity: 44.9492 cm^3
• Polarizability: 16.955553 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101-103°C/15mm

Safety Information

• Storage Warning: Irritant