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

C15H14Br2N2O2 — CID 79753302

IUPAC4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
SMILESCCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(Br)c1
InChIInChI=1S/C15H14Br2N2O2/c1-2-14(10-4-3-5-11(16)8-10)18-12-6-7-13(17)15(9-12)19(20)21/h3-9,14,18H,2H2,1H3
InChIKeyVLXWJXCWTCXIAC-UHFFFAOYSA-N
MW414.10 g/mol
LogP5.68
Rot. Bonds5

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

4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline (PubChem CID 79753302) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
PubChem CID79753302
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC Name4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
SMILESCCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(Br)c1
InChIInChI=1S/C15H14Br2N2O2/c1-2-14(10-4-3-5-11(16)8-10)18-12-6-7-13(17)15(9-12)19(20)21/h3-9,14,18H,2H2,1H3
InChIKeyVLXWJXCWTCXIAC-UHFFFAOYSA-N
XLogP5.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.10
LogP ≤ 55.68
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

N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
3-bromo-N-[1-(3-fluorophenyl)propyl]-4-nitroaniline
CID 114871770
3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline
CID 82863384
N-[1-(3-fluorophenyl)propyl]-4-methyl-3-nitroaniline
CID 114871280
4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
CID 43792213
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 65437274
4-bromo-N-(2-methoxy-1-phenylethyl)-3-nitroaniline
CID 103464391
4-bromo-N-(3-methylpentan-2-yl)-3-nitroaniline
CID 79767520
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
CID 43760579
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline (CID 79753302) is 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline is CCC(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cccc(Br)c1.
What is the InChIKey of 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline?
The InChIKey is VLXWJXCWTCXIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c1-2-14(10-4-3-5-11(16)8-10)18-12-6-7-13(17)15(9-12)19(20)21/h3-9,14,18H,2H2,1H3.
What are the key properties of 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline?
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline has a molecular weight of 414.10 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline is sourced from PubChem (CID 79753302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).