2-methyl-4-nitro-5-(pyrrolidin-1-yl)aniline

• ChemBase ID: 311615
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: c1([N+](=O)[O-])c(cc(c(c1)C)N)N1CCCC1
• Canonical SMILES: [O-][N+](=O)c1cc(C)c(cc1N1CCCC1)N
• InChI: InChI=1S/C11H15N3O2/c1-8-6-11(14(15)16)10(7-9(8)12)13-4-2-3-5-13/h6-7H,2-5,12H2,1H3
• InChIKey: FEBLWQMPDLWAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-5-(pyrrolidin-1-yl)aniline
• IUPAC Traditional name: 2-methyl-4-nitro-5-(pyrrolidin-1-yl)aniline
• Synonyms: (2-methyl-4-nitro-5-pyrrolidin-1-ylphenyl)amine

Database IDs

• CAS Number: 347355-84-4
• MDL Number: MFCD02625931

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1113672
• LogD (pH = 7.4): 2.1115642
• Log P: 2.1115668
• Molar Refractivity: 64.0897 cm^3
• Polarizability: 22.887817 Å^3
• Polar Surface Area: 72.4 Å^2