N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline

C15H15BrN2O2 — CID 63462521

IUPACN-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
SMILESCc1cc(C)c(Nc2ccc(Br)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H15BrN2O2/c1-9-6-10(2)15(11(3)7-9)17-13-5-4-12(16)8-14(13)18(19)20/h4-8,17H,1-3H3
InChIKeyJWXNKOVBFCIIHC-UHFFFAOYSA-N
MW335.20 g/mol
LogP5.03
Rot. Bonds3

About N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline

N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline (PubChem CID 63462521) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
PubChem CID63462521
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC NameN-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline
SMILESCc1cc(C)c(Nc2ccc(Br)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C15H15BrN2O2/c1-9-6-10(2)15(11(3)7-9)17-13-5-4-12(16)8-14(13)18(19)20/h4-8,17H,1-3H3
InChIKeyJWXNKOVBFCIIHC-UHFFFAOYSA-N
XLogP5.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.20
LogP ≤ 55.03
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-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
5-bromo-N-(4-bromo-2-nitrophenyl)-2-methylaniline
CID 63464457
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
N-(4-bromo-2-nitrophenyl)-2-fluoro-4-methylaniline
CID 63462666
N-(4-bromo-2-nitrophenyl)-5-iodo-2-methylaniline
CID 114257963
N-(4-bromo-2-nitrophenyl)-2,5-difluoro-4-methylaniline
CID 103587176
3-(4-bromo-2-nitroanilino)-4-methylbenzonitrile
CID 63462861
N-(4-bromo-2-nitrophenyl)-3-fluoro-2-methylaniline
CID 55193169
4-(4-bromo-2-nitroanilino)-2-methylbenzoic acid
CID 63499500
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
3-(4-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 103952450
4-bromo-N-(2-methoxyphenyl)-2-nitroaniline
CID 63462508

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline (CID 63462521) is N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline is Cc1cc(C)c(Nc2ccc(Br)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline?
The InChIKey is JWXNKOVBFCIIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-9-6-10(2)15(11(3)7-9)17-13-5-4-12(16)8-14(13)18(19)20/h4-8,17H,1-3H3.
What are the key properties of N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline?
N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline has a molecular weight of 335.20 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-2,4,6-trimethylaniline is sourced from PubChem (CID 63462521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).