4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline

C14H12Br2N2O2 — CID 79767910

IUPAC4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C14H12Br2N2O2/c1-9(10-2-4-11(15)5-3-10)17-12-6-7-13(16)14(8-12)18(19)20/h2-9,17H,1H3
InChIKeyMLYQUCYMVKAICT-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.29
Rot. Bonds4

About 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline

4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline (PubChem CID 79767910) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
PubChem CID79767910
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
SMILESCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)cc1
InChIInChI=1S/C14H12Br2N2O2/c1-9(10-2-4-11(15)5-3-10)17-12-6-7-13(16)14(8-12)18(19)20/h2-9,17H,1H3
InChIKeyMLYQUCYMVKAICT-UHFFFAOYSA-N
XLogP5.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.07
LogP ≤ 55.29
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-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
4-bromo-N-[1-(furan-2-yl)ethyl]-3-nitroaniline
CID 79767523
4-bromo-3-nitro-N-(1-thiophen-2-ylethyl)aniline
CID 79768302
4-bromo-N-[1-(2-methylphenyl)ethyl]-3-nitroaniline
CID 79768073
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228
4-bromo-N-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline (CID 79767910) is 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline is CC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline?
The InChIKey is MLYQUCYMVKAICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-9(10-2-4-11(15)5-3-10)17-12-6-7-13(16)14(8-12)18(19)20/h2-9,17H,1H3.
What are the key properties of 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline?
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline has a molecular weight of 400.07 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline is sourced from PubChem (CID 79767910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).