2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline

C15H15BrN2O2 — CID 43742237

IUPAC2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
SMILESCCc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-8-7-13(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3
InChIKeyKZOUQFOZSVTSIJ-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.53
Rot. Bonds5

About 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline

2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline (PubChem CID 43742237) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
PubChem CID43742237
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
SMILESCCc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C15H15BrN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-8-7-13(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3
InChIKeyKZOUQFOZSVTSIJ-UHFFFAOYSA-N
XLogP4.53
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 ≤ 54.53
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-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310257
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
2-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-nitroaniline
CID 43790254
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266
2-bromo-N-(2-ethylbutyl)-4-nitroaniline
CID 43742267
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-bromo-4-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60812585
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
3-[(2-bromo-4-nitroanilino)methyl]-N-methylbenzenesulfonamide
CID 133310845
2-bromo-N-(2-ethylsulfonylethyl)-4-nitroaniline
CID 114111392

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline (CID 43742237) is 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline is CCc1ccc(CNc2ccc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline?
The InChIKey is KZOUQFOZSVTSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-2-11-3-5-12(6-4-11)10-17-15-8-7-13(18(19)20)9-14(15)16/h3-9,17H,2,10H2,1H3.
What are the key properties of 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline?
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline has a molecular weight of 335.20 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43742237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).