2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol

C13H18Cl2N2O3 — CID 106255327

IUPAC2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18Cl2N2O3/c1-3-13(4-2,8-18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,16,18H,3-4,7-8H2,1-2H3
InChIKeyFTWDXXWXAXZAPO-UHFFFAOYSA-N
MW321.20 g/mol
LogP4.11
Rot. Bonds7

About 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol

2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol (PubChem CID 106255327) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
PubChem CID106255327
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC Name2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18Cl2N2O3/c1-3-13(4-2,8-18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,16,18H,3-4,7-8H2,1-2H3
InChIKeyFTWDXXWXAXZAPO-UHFFFAOYSA-N
XLogP4.11
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 54.11
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-[(5-chloro-2-methyl-4-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 104667993
2-ethyl-2-[(4-fluoro-5-methyl-2-nitroanilino)methyl]butan-1-ol
CID 106257975
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
CID 106254727
2-[(4-chloro-3-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81413214
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
2-[(2,4-difluoro-6-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 81419283
2-[(4-chloro-2-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81412428
3-chloro-N-[2-ethyl-2-(hydroxymethyl)butyl]-4-nitrobenzamide
CID 104864845
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106144637
4,5-dichloro-N-[(4-ethylphenyl)methyl]-2-nitroaniline
CID 106900043

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol?
The IUPAC name of 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol (CID 106255327) is 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol is CCC(CC)(CO)CNc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol?
The InChIKey is FTWDXXWXAXZAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3/c1-3-13(4-2,8-18)7-16-11-5-9(14)10(15)6-12(11)17(19)20/h5-6,16,18H,3-4,7-8H2,1-2H3.
What are the key properties of 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol?
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol has a molecular weight of 321.20 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol is sourced from PubChem (CID 106255327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).