4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline

C15H15BrN2O2 — CID 43746616

IUPAC4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
SMILESCc1ccc(C(C)Nc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O2/c1-10-3-5-12(6-4-10)11(2)17-14-8-7-13(16)9-15(14)18(19)20/h3-9,11,17H,1-2H3
InChIKeyKIOIRKRDUCYIKQ-UHFFFAOYSA-N
MW335.20 g/mol
LogP4.84
Rot. Bonds4

About 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline

4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline (PubChem CID 43746616) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
PubChem CID43746616
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
SMILESCc1ccc(C(C)Nc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O2/c1-10-3-5-12(6-4-10)11(2)17-14-8-7-13(16)9-15(14)18(19)20/h3-9,11,17H,1-2H3
InChIKeyKIOIRKRDUCYIKQ-UHFFFAOYSA-N
XLogP4.84
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 54.84
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

5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
4-bromo-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 43746610
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
1-[4-[1-(4-bromo-2-nitroanilino)ethyl]phenyl]-3-cyclopropylurea
CID 78899342
3-[1-(4-bromo-2-nitroanilino)ethyl]benzenesulfonamide
CID 55767208
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094181

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline?
The IUPAC name of 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline (CID 43746616) is 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline is Cc1ccc(C(C)Nc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline?
The InChIKey is KIOIRKRDUCYIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-3-5-12(6-4-10)11(2)17-14-8-7-13(16)9-15(14)18(19)20/h3-9,11,17H,1-2H3.
What are the key properties of 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline?
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline has a molecular weight of 335.20 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43746616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).