4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline

C14H11BrCl2N2O2 — CID 29033812

IUPAC4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2N2O2/c15-10-2-4-13(14(7-10)19(20)21)18-6-5-9-1-3-11(16)8-12(9)17/h1-4,7-8,18H,5-6H2
InChIKeyWVXVEABQMRTBDY-UHFFFAOYSA-N
MW390.06 g/mol
LogP5.32
Rot. Bonds5

About 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline

4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline (PubChem CID 29033812) has the molecular formula C14H11BrCl2N2O2 and a molecular weight of 390.06 g/mol. Its IUPAC name is 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
PubChem CID29033812
Molecular FormulaC14H11BrCl2N2O2
Molecular Weight390.06 g/mol
Exact Mass387.94
IUPAC Name4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Br)ccc1NCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11BrCl2N2O2/c15-10-2-4-13(14(7-10)19(20)21)18-6-5-9-1-3-11(16)8-12(9)17/h1-4,7-8,18H,5-6H2
InChIKeyWVXVEABQMRTBDY-UHFFFAOYSA-N
XLogP5.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.06
LogP ≤ 55.32
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

4-bromo-1-N-[2-(2,4-dichlorophenyl)ethyl]benzene-1,2-diamine
CID 28903733
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
N-[2-(2,4-dichlorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 63536591
4-bromo-2-nitro-N-(2-pyridin-4-ylethyl)aniline
CID 24902957
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
4-bromo-N-[(3-chlorophenyl)methyl]-2-nitroaniline
CID 24902959
4-bromo-N-[2-(furan-2-yl)ethyl]-2-nitroaniline
CID 55362529
5-bromo-2-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63062280
N-[2-(2,4-dichlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551329
N-[2-(2,4-dichlorophenyl)ethyl]-1-methyl-4-nitropyrazol-3-amine
CID 103079659

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline (CID 29033812) is 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline is O=[N+]([O-])c1cc(Br)ccc1NCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline?
The InChIKey is WVXVEABQMRTBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrCl2N2O2/c15-10-2-4-13(14(7-10)19(20)21)18-6-5-9-1-3-11(16)8-12(9)17/h1-4,7-8,18H,5-6H2.
What are the key properties of 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline?
4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline has a molecular weight of 390.06 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 29033812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).