N,N,3-trimethyl-4-(propan-2-yl)aniline

• ChemBase ID: 90220
• Molecular Formular: C12H19N
• Molecular Mass: 177.28596
• Monoisotopic Mass: 177.15174961
• SMILES: N(c1cc(c(cc1)C(C)C)C)(C)C
• Canonical SMILES: CN(c1ccc(c(c1)C)C(C)C)C
• InChI: InChI=1S/C12H19N/c1-9(2)12-7-6-11(13(4)5)8-10(12)3/h6-9H,1-5H3
• InChIKey: QMYBNZNUWPHNIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethyl-4-(propan-2-yl)aniline
• IUPAC Traditional name: 4-isopropyl-N,N,3-trimethylaniline
• Synonyms: 4-Isopropyl-N,N,3-trimethylaniline 97%

Database IDs

• MDL Number: MFCD01313345
• PubChem SID: 162077058
• PubChem CID: 2737491

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.563469
• LogD (pH = 7.4): 3.8348825
• Log P: 3.8397202
• Molar Refractivity: 59.7186 cm^3
• Polarizability: 22.41274 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78°C/0.5mm

Safety Information

• Storage Warning: Irritant