2-(3-methylbutyl)aniline

• ChemBase ID: 265578
• Molecular Formular: C11H17N
• Molecular Mass: 163.25938
• Monoisotopic Mass: 163.13609955
• SMILES: c1(c(N)cccc1)CCC(C)C
• Canonical SMILES: CC(CCc1ccccc1N)C
• InChI: InChI=1S/C11H17N/c1-9(2)7-8-10-5-3-4-6-11(10)12/h3-6,9H,7-8,12H2,1-2H3
• InChIKey: RFVAXXMMLNCSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)aniline
• IUPAC Traditional name: 2-(3-methylbutyl)aniline
• Synonyms: 2-(3-methylbutyl)aniline

Database IDs

• MDL Number: MFCD14705797
• PubChem SID: 164321488
• PubChem CID: 18764094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2472453
• LogD (pH = 7.4): 3.2780588
• Log P: 3.2784662
• Molar Refractivity: 54.1512 cm^3
• Polarizability: 20.65031 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.35

Product Information

• Purity: 95%