2-methyl-3-(pyrrolidin-1-yl)aniline

• ChemBase ID: 312334
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c1(c(N2CCCC2)cccc1N)C
• Canonical SMILES: Cc1c(N)cccc1N1CCCC1
• InChI: InChI=1S/C11H16N2/c1-9-10(12)5-4-6-11(9)13-7-2-3-8-13/h4-6H,2-3,7-8,12H2,1H3
• InChIKey: DTXKVZYRUSCUAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 2-methyl-3-(pyrrolidin-1-yl)aniline
• Synonyms: 2-methyl-3-(1-pyrrolidinyl)aniline

Database IDs

• CAS Number: 915921-42-5
• MDL Number: MFCD08753009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7875485
• LogD (pH = 7.4): 2.1638668
• Log P: 2.1715825
• Molar Refractivity: 57.7692 cm^3
• Polarizability: 21.02528 Å^3
• Polar Surface Area: 29.26 Å^2