3-methyl-4-(pyrrolidin-1-yl)aniline

• ChemBase ID: 47808
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: c1(N2CCCC2)c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)N1CCCC1
• InChI: InChI=1S/C11H16N2/c1-9-8-10(12)4-5-11(9)13-6-2-3-7-13/h4-5,8H,2-3,6-7,12H2,1H3
• InChIKey: HXGBHCCAZHQXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 3-methyl-4-(pyrrolidin-1-yl)aniline
• Synonyms: 3-Methyl-4-(1-pyrrolidinyl)aniline

Database IDs

• CAS Number: 16089-43-3
• MDL Number: MFCD06336762
• PubChem SID: 162052571
• PubChem CID: 85277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6163827
• LogD (pH = 7.4): 2.0070605
• Log P: 2.1715825
• Molar Refractivity: 57.7692 cm^3
• Polarizability: 21.023827 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false