2-methyl-5-(morpholin-4-yl)-4-nitroaniline

• ChemBase ID: 311612
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1([N+](=O)[O-])c(cc(c(c1)C)N)N1CCOCC1
• Canonical SMILES: Nc1cc(N2CCOCC2)c(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C11H15N3O3/c1-8-6-11(14(15)16)10(7-9(8)12)13-2-4-17-5-3-13/h6-7H,2-5,12H2,1H3
• InChIKey: JGDOQMNPRYXGPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-(morpholin-4-yl)-4-nitroaniline
• IUPAC Traditional name: 2-methyl-5-(morpholin-4-yl)-4-nitroaniline
• Synonyms: (2-methyl-5-morpholin-4-yl-4-nitrophenyl)amine

Database IDs

• CAS Number: 329694-36-2
• MDL Number: MFCD02625932

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4871824
• LogD (pH = 7.4): 1.4872677
• Log P: 1.4872688
• Molar Refractivity: 65.6232 cm^3
• Polarizability: 23.615519 Å^3
• Polar Surface Area: 81.63 Å^2