3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine

C14H14BrN3O2 — CID 80846970

IUPAC3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCc1cc(Br)cc(C)c1Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O2/c1-8-6-10(15)7-9(2)13(8)17-12-5-3-4-11(16)14(12)18(19)20/h3-7,17H,16H2,1-2H3
InChIKeyOLGFEAJOGSNQCO-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.30
Rot. Bonds3

About 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine

3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80846970) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
PubChem CID80846970
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCc1cc(Br)cc(C)c1Nc1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C14H14BrN3O2/c1-8-6-10(15)7-9(2)13(8)17-12-5-3-4-11(16)14(12)18(19)20/h3-7,17H,16H2,1-2H3
InChIKeyOLGFEAJOGSNQCO-UHFFFAOYSA-N
XLogP4.30
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80850965
3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine
CID 80787648
3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854
3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80762804
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218
3-N-(4-bromo-2,6-difluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80828041
4-bromo-1-N-(4-bromo-2,6-dimethylphenyl)benzene-1,2-diamine
CID 65467148
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
N-(2,6-dibromophenyl)-3-hydrazinyl-2-nitroaniline
CID 107604853
1-N-(4-bromo-2,6-dimethylphenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 65467533
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
3-N-(2,3-dihydro-1H-inden-5-yl)-2-nitrobenzene-1,3-diamine
CID 80768030

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine (CID 80846970) is 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine is Cc1cc(Br)cc(C)c1Nc1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is OLGFEAJOGSNQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-8-6-10(15)7-9(2)13(8)17-12-5-3-4-11(16)14(12)18(19)20/h3-7,17H,16H2,1-2H3.
What are the key properties of 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine?
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 336.19 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80846970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).