2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline

C12H16Cl2N2O2 — CID 106891704

IUPAC2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
SMILESCCC(CC)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16Cl2N2O2/c1-3-8(4-2)7-15-12-10(13)5-9(16(17)18)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyJGIRRSQWEVKXQL-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.75
Rot. Bonds6

About 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline

2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline (PubChem CID 106891704) has the molecular formula C12H16Cl2N2O2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
PubChem CID106891704
Molecular FormulaC12H16Cl2N2O2
Molecular Weight291.18 g/mol
Exact Mass290.06
IUPAC Name2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
SMILESCCC(CC)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16Cl2N2O2/c1-3-8(4-2)7-15-12-10(13)5-9(16(17)18)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3
InChIKeyJGIRRSQWEVKXQL-UHFFFAOYSA-N
XLogP4.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,6-dichloro-N-(2-ethoxypropyl)-4-nitroaniline
CID 104917732
2,6-dichloro-N-(2-chloroprop-2-enyl)-4-nitroaniline
CID 106891675
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
3-[(2-chloro-4-nitroanilino)methyl]pentanoic acid
CID 81066254
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
CID 106290754
3-(2,6-dichloro-4-nitroanilino)pentanoic acid
CID 106891196
2,6-dichloro-N-hex-5-yn-3-yl-4-nitroaniline
CID 106891685
2,6-dichloro-N-(4-methylsulfanylbutyl)-4-nitroaniline
CID 106891691
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 104917178

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline (CID 106891704) is 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline is CCC(CC)CNc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline?
The InChIKey is JGIRRSQWEVKXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O2/c1-3-8(4-2)7-15-12-10(13)5-9(16(17)18)6-11(12)14/h5-6,8,15H,3-4,7H2,1-2H3.
What are the key properties of 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline?
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline has a molecular weight of 291.18 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline is sourced from PubChem (CID 106891704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).