2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline

C14H12Br2N2O2 — CID 43736577

IUPAC2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCC(Nc1cc(Br)ccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12Br2N2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-14-8-11(15)5-6-13(14)16/h2-9,17H,1H3
InChIKeyZVZLQMKOZXJVKU-UHFFFAOYSA-N
MW400.07 g/mol
LogP5.29
Rot. Bonds4

About 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline

2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline (PubChem CID 43736577) has the molecular formula C14H12Br2N2O2 and a molecular weight of 400.07 g/mol. Its IUPAC name is 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
PubChem CID43736577
Molecular FormulaC14H12Br2N2O2
Molecular Weight400.07 g/mol
Exact Mass397.93
IUPAC Name2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
SMILESCC(Nc1cc(Br)ccc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12Br2N2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-14-8-11(15)5-6-13(14)16/h2-9,17H,1H3
InChIKeyZVZLQMKOZXJVKU-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

2,4-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226882
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
3-bromo-5-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107582439
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
4-iodo-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226863
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline?
The IUPAC name of 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline (CID 43736577) is 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline is CC(Nc1cc(Br)ccc1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline?
The InChIKey is ZVZLQMKOZXJVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N2O2/c1-9(10-3-2-4-12(7-10)18(19)20)17-14-8-11(15)5-6-13(14)16/h2-9,17H,1H3.
What are the key properties of 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline?
2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline 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 2,5-dibromo-N-[1-(3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43736577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).