3,4-dimethyl-N-(pentan-3-yl)aniline

• ChemBase ID: 264030
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: c1(cc(NC(CC)CC)ccc1C)C
• Canonical SMILES: CCC(Nc1ccc(c(c1)C)C)CC
• InChI: InChI=1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3
• InChIKey: ZOTRFGNOTDLOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-N-(pentan-3-yl)aniline
• IUPAC Traditional name: 3,4-dimethyl-N-(pentan-3-yl)aniline
• Synonyms: 3,4-dimethyl-N-(pentan-3-yl)aniline

Database IDs

• MDL Number: MFCD05662422
• PubChem SID: 164319940
• PubChem CID: 91984

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9192512
• LogD (pH = 7.4): 4.28392
• Log P: 4.2912946
• Molar Refractivity: 64.5496 cm^3
• Polarizability: 24.261848 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.485

Product Information

• Purity: 95%