3-methyl-N,N-bis(propan-2-yl)aniline

• ChemBase ID: 267667
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: c1(N(C(C)C)C(C)C)cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N(C(C)C)C(C)C
• InChI: InChI=1S/C13H21N/c1-10(2)14(11(3)4)13-8-6-7-12(5)9-13/h6-11H,1-5H3
• InChIKey: SFTBLNXWRAQUHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N,N-bis(propan-2-yl)aniline
• IUPAC Traditional name: N,N-diisopropyl-3-methylaniline
• Synonyms: 3-methyl-N,N-bis(propan-2-yl)aniline

Database IDs

• MDL Number: MFCD16547612
• PubChem SID: 164323577
• PubChem CID: 13386072

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5317605
• LogD (pH = 7.4): 4.12496
• Log P: 4.141477
• Molar Refractivity: 63.8626 cm^3
• Polarizability: 24.343267 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.482

Product Information

• Purity: 95%