3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C14H14BrN3O2 — CID 80759918

IUPAC3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2ccc(Br)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O2/c1-9-5-10(15)3-4-14(9)17-12-6-11(16-2)7-13(8-12)18(19)20/h3-8,16-17H,1-2H3
InChIKeyVACJCJCWTVIHNF-UHFFFAOYSA-N
MW336.19 g/mol
LogP4.45
Rot. Bonds4

About 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80759918) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80759918
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2ccc(Br)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14BrN3O2/c1-9-5-10(15)3-4-14(9)17-12-6-11(16-2)7-13(8-12)18(19)20/h3-8,16-17H,1-2H3
InChIKeyVACJCJCWTVIHNF-UHFFFAOYSA-N
XLogP4.45
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydrazinyl-5-nitrophenyl)-2-methylaniline
CID 80919959
3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80748621
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline
CID 80752415
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 102855574
5-bromo-N-(3-hydrazinyl-5-nitrophenyl)-2-iodoaniline
CID 114261782
N-(4-bromo-2-methylphenyl)-5-nitropyridin-2-amine
CID 4764031
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
CID 82698059
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107604650

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80759918) is 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(Nc2ccc(Br)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is VACJCJCWTVIHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-9-5-10(15)3-4-14(9)17-12-6-11(16-2)7-13(8-12)18(19)20/h3-8,16-17H,1-2H3.
What are the key properties of 3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 336.19 g/mol, XLogP of 4.45, 4 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-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80759918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).