4-(2,6-dimethylmorpholin-4-yl)-3-nitroaniline

• ChemBase ID: 84147
• Molecular Formular: C12H17N3O3
• Molecular Mass: 251.28168
• Monoisotopic Mass: 251.12699142
• SMILES: N1(c2c(cc(cc2)N)[N+](=O)[O-])CC(OC(C1)C)C
• Canonical SMILES: CC1OC(C)CN(C1)c1ccc(cc1[N+](=O)[O-])N
• InChI: InChI=1S/C12H17N3O3/c1-8-6-14(7-9(2)18-8)11-4-3-10(13)5-12(11)15(16)17/h3-5,8-9H,6-7,13H2,1-2H3
• InChIKey: VETBLVLKWBJXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dimethylmorpholin-4-yl)-3-nitroaniline
• IUPAC Traditional name: 4-(2,6-dimethylmorpholin-4-yl)-3-nitroaniline
• Synonyms: 4-(2,6-Dimethylmorpholin-4-yl)-3-nitroaniline

Database IDs

• MDL Number: MFCD09027740
• PubChem SID: 162071263
• PubChem CID: 44118813

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7964256
• LogD (pH = 7.4): 1.8068628
• Log P: 1.8069975
• Molar Refractivity: 70.4238 cm^3
• Polarizability: 25.519567 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• Storage Warning: Irritant