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

C15H15BrN2O2 — CID 43785825

IUPACN-[1-(3-bromophenyl)propyl]-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O2/c1-2-15(11-4-3-5-12(16)10-11)17-13-6-8-14(9-7-13)18(19)20/h3-10,15,17H,2H2,1H3
InChIKeyNCYVUVPDRMIDDY-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.92
Rot. Bonds5

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

N-[1-(3-bromophenyl)propyl]-4-nitroaniline (PubChem CID 43785825) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]-4-nitroaniline
PubChem CID43785825
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-[1-(3-bromophenyl)propyl]-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1
InChIInChI=1S/C15H15BrN2O2/c1-2-15(11-4-3-5-12(16)10-11)17-13-6-8-14(9-7-13)18(19)20/h3-10,15,17H,2H2,1H3
InChIKeyNCYVUVPDRMIDDY-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

4-bromo-N-[1-(3-bromophenyl)propyl]-3-nitroaniline
CID 79753302
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451
N-[1-(3-bromophenyl)propyl]-2-fluoro-4-nitroaniline
CID 63454533
N-[1-(3-bromophenyl)propyl]-4-propan-2-ylaniline
CID 43760579
N-[1-(3-bromophenyl)propyl]-4-methoxyaniline
CID 43766009
4-bromo-3-fluoro-N-[1-(3-nitrophenyl)propyl]aniline
CID 65437274
4-[1-(3-bromophenyl)propylamino]-3-nitrophenol
CID 43792213
N-[1-(3-bromophenyl)propyl]-3-chloroaniline
CID 43762074
5-[1-(3-bromophenyl)propylamino]-2-methylphenol
CID 107699992
N-(1-naphthalen-1-ylpropyl)-4-nitroaniline
CID 71561876
5-[1-(3-bromophenyl)propylamino]-1-ethylpyridin-2-one
CID 60943167
3-methoxy-N-[1-(3-nitrophenyl)propyl]aniline
CID 43133301

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]-4-nitroaniline?
The IUPAC name of N-[1-(3-bromophenyl)propyl]-4-nitroaniline (CID 43785825) is N-[1-(3-bromophenyl)propyl]-4-nitroaniline.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]-4-nitroaniline?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])cc1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]-4-nitroaniline?
The InChIKey is NCYVUVPDRMIDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-15(11-4-3-5-12(16)10-11)17-13-6-8-14(9-7-13)18(19)20/h3-10,15,17H,2H2,1H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]-4-nitroaniline?
N-[1-(3-bromophenyl)propyl]-4-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-(3-bromophenyl)propyl]-4-nitroaniline is sourced from PubChem (CID 43785825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).