4-methyl-3-(propan-2-yl)aniline

• ChemBase ID: 307731
• Molecular Formular: C10H15N
• Molecular Mass: 149.2328
• Monoisotopic Mass: 149.12044949
• SMILES: c1(c(ccc(c1)N)C)C(C)C
• Canonical SMILES: Nc1ccc(c(c1)C(C)C)C
• InChI: InChI=1S/C10H15N/c1-7(2)10-6-9(11)5-4-8(10)3/h4-7H,11H2,1-3H3
• InChIKey: SHCLWCGJHOMCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(propan-2-yl)aniline
• IUPAC Traditional name: 3-isopropyl-4-methylaniline
• Synonyms: (3-isopropyl-4-methylphenyl)amine

Database IDs

• CAS Number: 5266-84-2
• MDL Number: MFCD04334339

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7569168
• LogD (pH = 7.4): 2.9005692
• Log P: 2.9027505
• Molar Refractivity: 49.9904 cm^3
• Polarizability: 18.720243 Å^3
• Polar Surface Area: 26.02 Å^2