1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine

C15H16FN3O2 — CID 80797995

IUPAC1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(N(C)c2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16FN3O2/c1-3-17-11-8-12(10-13(9-11)19(20)21)18(2)15-7-5-4-6-14(15)16/h4-10,17H,3H2,1-2H3
InChIKeyZPFXBOWPCOFEBK-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.93
Rot. Bonds5

About 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80797995) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80797995
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(N(C)c2ccccc2F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16FN3O2/c1-3-17-11-8-12(10-13(9-11)19(20)21)18(2)15-7-5-4-6-14(15)16/h4-10,17H,3H2,1-2H3
InChIKeyZPFXBOWPCOFEBK-UHFFFAOYSA-N
XLogP3.93
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-fluoro-N-(2-fluorophenyl)-5-nitroaniline
CID 80751737
3-N,3-N-dimethyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80765756
3-N-[1-(dimethylamino)propan-2-yl]-1-N,3-N-diethyl-5-nitrobenzene-1,3-diamine
CID 103192460
3-N-[(2-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80776834
1-N-ethyl-5-nitro-3-N-propan-2-yl-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80790869
3-(3,5-difluorophenoxy)-N-ethyl-5-nitroaniline
CID 80880134
3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80749061
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
2-[N-ethyl-3-(ethylamino)-5-nitroanilino]-N-methylacetamide
CID 80809284
5-N-(2-fluorophenyl)-3-N,5-N-dimethylpyridine-3,5-diamine
CID 104534108
3-N-[2-(dimethylamino)ethyl]-3-N-methyl-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80845787

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine (CID 80797995) is 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine is CCNc1cc(N(C)c2ccccc2F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is ZPFXBOWPCOFEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-3-17-11-8-12(10-13(9-11)19(20)21)18(2)15-7-5-4-6-14(15)16/h4-10,17H,3H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 289.31 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(2-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80797995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).