4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid

C15H22N2O4 — CID 115551089

IUPAC4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid
SMILESCCC(CCNc1c(C)cccc1[N+](=O)[O-])CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-12(7-8-14(18)19)9-10-16-15-11(2)5-4-6-13(15)17(20)21/h4-6,12,16H,3,7-10H2,1-2H3,(H,18,19)
InChIKeyLLFBUOTZQALLFQ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.60
Rot. Bonds9

About 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid

4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid (PubChem CID 115551089) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid.

Molecular Properties

Compound Name4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid
PubChem CID115551089
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid
SMILESCCC(CCNc1c(C)cccc1[N+](=O)[O-])CCC(=O)O
InChIInChI=1S/C15H22N2O4/c1-3-12(7-8-14(18)19)9-10-16-15-11(2)5-4-6-13(15)17(20)21/h4-6,12,16H,3,7-10H2,1-2H3,(H,18,19)
InChIKeyLLFBUOTZQALLFQ-UHFFFAOYSA-N
XLogP3.60
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.60
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

1-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
N-(2-ethylhexyl)-2-methyl-6-nitroaniline
CID 107816446
2-methyl-N-(3-methylsulfinylbutyl)-6-nitroaniline
CID 115715738
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
4-ethyl-6-[(5-nitro-1,3-thiazol-2-yl)amino]hexanoic acid
CID 102769844
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
4-ethyl-6-(2-iodo-4-nitroanilino)hexanoic acid
CID 66095105
N-(2-methyl-6-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 78918366
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
N-(2-butoxyethyl)-2-methyl-6-nitroaniline
CID 78918456

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid?
The IUPAC name of 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid (CID 115551089) is 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid.
What is the SMILES notation for 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid?
The canonical SMILES for 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid is CCC(CCNc1c(C)cccc1[N+](=O)[O-])CCC(=O)O.
What is the InChIKey of 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid?
The InChIKey is LLFBUOTZQALLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-3-12(7-8-14(18)19)9-10-16-15-11(2)5-4-6-13(15)17(20)21/h4-6,12,16H,3,7-10H2,1-2H3,(H,18,19).
What are the key properties of 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid?
4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(2-methyl-6-nitroanilino)hexanoic acid is sourced from PubChem (CID 115551089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).