2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol

C12H16Cl2N2O3 — CID 106891538

IUPAC2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16Cl2N2O3/c1-3-12(4-2,7-17)15-11-9(13)5-8(16(18)19)6-10(11)14/h5-6,15,17H,3-4,7H2,1-2H3
InChIKeyIXWIBSIMJAKJIU-UHFFFAOYSA-N
MW307.18 g/mol
LogP3.86
Rot. Bonds6

About 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol

2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol (PubChem CID 106891538) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
PubChem CID106891538
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16Cl2N2O3/c1-3-12(4-2,7-17)15-11-9(13)5-8(16(18)19)6-10(11)14/h5-6,15,17H,3-4,7H2,1-2H3
InChIKeyIXWIBSIMJAKJIU-UHFFFAOYSA-N
XLogP3.86
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 53.86
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-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-nitrobenzenesulfonamide
CID 62519819
2-[(2-chloro-4-nitrophenyl)methylamino]-2-ethylbutan-1-ol
CID 55082634
2-ethyl-2-[3-nitro-5-(propylamino)anilino]butan-1-ol
CID 80803479
2-ethyl-2-(3-nitro-5-propoxyanilino)butan-1-ol
CID 80731789
2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
CID 107868534
2-ethyl-2-(3-nitro-5-propan-2-yloxyanilino)butan-1-ol
CID 80731790
2-ethyl-2-(3-methoxy-5-nitroanilino)propane-1,3-diol
CID 107866172
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
1-(2,6-dichloro-4-nitroanilino)-2-methylpentan-2-ol
CID 106290754
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
CID 107191964
2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 107866011
3-chloro-2-[(4-hydroxy-2-methylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 107191304

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol?
The IUPAC name of 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol (CID 106891538) is 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol.
What is the SMILES notation for 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol?
The canonical SMILES for 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol is CCC(CC)(CO)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol?
The InChIKey is IXWIBSIMJAKJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c1-3-12(4-2,7-17)15-11-9(13)5-8(16(18)19)6-10(11)14/h5-6,15,17H,3-4,7H2,1-2H3.
What are the key properties of 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol?
2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol has a molecular weight of 307.18 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-nitroanilino)-2-ethylbutan-1-ol is sourced from PubChem (CID 106891538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).