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

C15H15BrN2O2 — CID 43218014

IUPACN-[1-(4-bromophenyl)propyl]-2-nitroaniline
SMILESCCC(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-13(11-7-9-12(16)10-8-11)17-14-5-3-4-6-15(14)18(19)20/h3-10,13,17H,2H2,1H3
InChIKeyODBZPGPZOBHIJI-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.92
Rot. Bonds5

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

N-[1-(4-bromophenyl)propyl]-2-nitroaniline (PubChem CID 43218014) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)propyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)propyl]-2-nitroaniline
PubChem CID43218014
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[1-(4-bromophenyl)propyl]-2-nitroaniline
SMILESCCC(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-13(11-7-9-12(16)10-8-11)17-14-5-3-4-6-15(14)18(19)20/h3-10,13,17H,2H2,1H3
InChIKeyODBZPGPZOBHIJI-UHFFFAOYSA-N
XLogP4.92
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.92
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-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
N-[1-(4-chlorophenyl)propyl]-2-methyl-3-nitroaniline
CID 43719693
2-(2-nitroanilino)-2-phenylethanol
CID 24950496
3-nitro-4-(1-phenylpropylamino)phenol
CID 43750945
4-iodo-2-nitro-N-(1-phenylpropyl)aniline
CID 66066089
4-bromo-5-fluoro-2-nitro-N-(1-phenylpropyl)aniline
CID 66111065
4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
CID 43792213
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
N-[1-(4-bromophenyl)propyl]-2-[(dimethylamino)methyl]aniline
CID 43750075
N-[(1S)-1-(4-bromophenyl)propyl]-5-nitropyridin-2-amine
CID 30640848
N-[1-(4-bromophenyl)propyl]-2,3-dichloroaniline
CID 43102521
2-nitro-N-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]aniline
CID 133331811

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)propyl]-2-nitroaniline?
The IUPAC name of N-[1-(4-bromophenyl)propyl]-2-nitroaniline (CID 43218014) is N-[1-(4-bromophenyl)propyl]-2-nitroaniline.
What is the SMILES notation for N-[1-(4-bromophenyl)propyl]-2-nitroaniline?
The canonical SMILES for N-[1-(4-bromophenyl)propyl]-2-nitroaniline is CCC(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)propyl]-2-nitroaniline?
The InChIKey is ODBZPGPZOBHIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-13(11-7-9-12(16)10-8-11)17-14-5-3-4-6-15(14)18(19)20/h3-10,13,17H,2H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)propyl]-2-nitroaniline?
N-[1-(4-bromophenyl)propyl]-2-nitroaniline has a molecular weight of 335.20 g/mol, XLogP of 4.92, 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]-2-nitroaniline is sourced from PubChem (CID 43218014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).