N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline

C15H14BrClN2O2 — CID 43218013

IUPACN-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
SMILESCCC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H14BrClN2O2/c1-2-13(10-3-5-11(16)6-4-10)18-14-8-7-12(17)9-15(14)19(20)21/h3-9,13,18H,2H2,1H3
InChIKeyFGYAQOIYEXBUHF-UHFFFAOYSA-N
MW369.65 g/mol
LogP5.57
Rot. Bonds5

About N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline

N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline (PubChem CID 43218013) has the molecular formula C15H14BrClN2O2 and a molecular weight of 369.65 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
PubChem CID43218013
Molecular FormulaC15H14BrClN2O2
Molecular Weight369.65 g/mol
Exact Mass367.99
IUPAC NameN-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
SMILESCCC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H14BrClN2O2/c1-2-13(10-3-5-11(16)6-4-10)18-14-8-7-12(17)9-15(14)19(20)21/h3-9,13,18H,2H2,1H3
InChIKeyFGYAQOIYEXBUHF-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

4-[1-(4-chloro-2-nitroanilino)propyl]phenol
CID 43686336
N-[1-(4-bromophenyl)propyl]-2-nitroaniline
CID 43218014
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide
CID 167874755
N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
CID 43719693
4-[1-(4-fluoro-2-nitroanilino)propyl]phenol
CID 43685294
4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
CID 43792213
3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline?
The IUPAC name of N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline (CID 43218013) is N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline.
What is the SMILES notation for N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline?
The canonical SMILES for N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline is CCC(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline?
The InChIKey is FGYAQOIYEXBUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O2/c1-2-13(10-3-5-11(16)6-4-10)18-14-8-7-12(17)9-15(14)19(20)21/h3-9,13,18H,2H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline?
N-[1-(4-bromophenyl)propyl]-4-chloro-2-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 N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline is sourced from PubChem (CID 43218013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).