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

C15H14BrClN2O2 — CID 82863384

IUPAC3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H14BrClN2O2/c1-2-14(10-4-3-5-11(17)8-10)18-12-6-7-15(19(20)21)13(16)9-12/h3-9,14,18H,2H2,1H3
InChIKeyAOIUKGZJSAPQCR-UHFFFAOYSA-N
MW369.65 g/mol
LogP5.57
Rot. Bonds5

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

3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline (PubChem CID 82863384) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline
PubChem CID82863384
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC Name3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1cccc(Cl)c1
InChIInChI=1S/C15H14BrClN2O2/c1-2-14(10-4-3-5-11(17)8-10)18-12-6-7-15(19(20)21)13(16)9-12/h3-9,14,18H,2H2,1H3
InChIKeyAOIUKGZJSAPQCR-UHFFFAOYSA-N
XLogP5.57
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.65
LogP ≤ 55.57
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

3-bromo-N-[1-(3-fluorophenyl)propyl]-4-nitroaniline
CID 114871770
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
4-bromo-N-[1-(3-chlorophenyl)propyl]aniline
CID 43101702
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 65437274
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
CID 43718385
N-[1-(3-fluorophenyl)propyl]-4-methyl-3-nitroaniline
CID 114871280
2-bromo-N-[1-(3-chlorophenyl)propyl]-4-methylaniline
CID 43107792

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline (CID 82863384) is 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline?
The InChIKey is AOIUKGZJSAPQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-2-14(10-4-3-5-11(17)8-10)18-12-6-7-15(19(20)21)13(16)9-12/h3-9,14,18H,2H2,1H3.
What are the key properties of 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline?
3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline has a molecular weight of 369.65 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(3-chlorophenyl)propyl]-4-nitroaniline is sourced from PubChem (CID 82863384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).