2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine

C13H20FN3O2 — CID 103594177

IUPAC2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
SMILESCCC(CC)(CN)Nc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-4-13(5-2,8-15)16-11-6-9(3)10(14)7-12(11)17(18)19/h6-7,16H,4-5,8,15H2,1-3H3
InChIKeySVBLGMRZYDYIQV-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.97
Rot. Bonds6

About 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine

2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine (PubChem CID 103594177) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
PubChem CID103594177
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine
SMILESCCC(CC)(CN)Nc1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20FN3O2/c1-4-13(5-2,8-15)16-11-6-9(3)10(14)7-12(11)17(18)19/h6-7,16H,4-5,8,15H2,1-3H3
InChIKeySVBLGMRZYDYIQV-UHFFFAOYSA-N
XLogP2.97
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-N-(4-bromo-5-fluoro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 66111283
2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
CID 103591201
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2-fluoro-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-4-nitrobenzoic acid
CID 107865932
2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
CID 115553875
2-(4-fluoro-5-methyl-2-nitroanilino)acetamide
CID 103591433
1-cyclohexyl-N-(4-fluoro-5-methyl-2-nitrophenyl)ethane-1,2-diamine
CID 103594245
N-[2-(aminomethyl)cyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594201
2-N-(4-fluoro-5-methyl-2-nitrophenyl)-4-methylpentane-1,2-diamine
CID 103594176

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine?
The IUPAC name of 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine (CID 103594177) is 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine?
The canonical SMILES for 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine is CCC(CC)(CN)Nc1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine?
The InChIKey is SVBLGMRZYDYIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-4-13(5-2,8-15)16-11-6-9(3)10(14)7-12(11)17(18)19/h6-7,16H,4-5,8,15H2,1-3H3.
What are the key properties of 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine?
2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine has a molecular weight of 269.32 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-N-(4-fluoro-5-methyl-2-nitrophenyl)butane-1,2-diamine is sourced from PubChem (CID 103594177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).