2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine

C12H19FN4O2 — CID 166477825

IUPAC2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine
SMILESCCN(CCN(C)C)c1c(N)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H19FN4O2/c1-4-16(6-5-15(2)3)12-10(13)7-9(17(18)19)8-11(12)14/h7-8H,4-6,14H2,1-3H3
InChIKeyXDJBRNUVYYVJEA-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.70
Rot. Bonds6

About 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine

2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine (PubChem CID 166477825) has the molecular formula C12H19FN4O2 and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine
PubChem CID166477825
Molecular FormulaC12H19FN4O2
Molecular Weight270.31 g/mol
Exact Mass270.15
IUPAC Name2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine
SMILESCCN(CCN(C)C)c1c(N)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H19FN4O2/c1-4-16(6-5-15(2)3)12-10(13)7-9(17(18)19)8-11(12)14/h7-8H,4-6,14H2,1-3H3
InChIKeyXDJBRNUVYYVJEA-UHFFFAOYSA-N
XLogP1.70
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-fluoro-N,N-dimethyl-4-nitrobenzenesulfonamide
CID 62151022
2-amino-N-[2-(dimethylamino)propyl]-6-fluoro-4-nitrobenzenesulfonamide
CID 62158104
N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
2-amino-6-fluoro-N-(1H-imidazol-2-yl)-4-nitrobenzenesulfonamide
CID 63564716
2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol
CID 103847000
N-butyl-N-ethyl-2,4-dinitro-6-(trifluoromethyl)aniline;N,N-diethyl-2-fluoro-4,6-dinitroaniline
CID 158309934
2-amino-N-(2-ethoxyethyl)-6-fluoro-4-nitrobenzenesulfonamide
CID 62164203
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 62146404
2-[(N-ethyl-3-fluoroanilino)methyl]-4-nitroaniline
CID 62208380
2-amino-N-cyclobutyl-6-fluoro-4-nitrobenzenesulfonamide
CID 62415034
N'-(2,6-dichloro-4-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 133485160
2-(4-amino-N-ethyl-3-methylanilino)ethyl nitrate
CID 131700851

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine?
The IUPAC name of 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine (CID 166477825) is 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine is CCN(CCN(C)C)c1c(N)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine?
The InChIKey is XDJBRNUVYYVJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2/c1-4-16(6-5-15(2)3)12-10(13)7-9(17(18)19)8-11(12)14/h7-8H,4-6,14H2,1-3H3.
What are the key properties of 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine?
2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine has a molecular weight of 270.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(dimethylamino)ethyl]-2-N-ethyl-3-fluoro-5-nitrobenzene-1,2-diamine is sourced from PubChem (CID 166477825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).