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

C15H16BrN3O2 — CID 80748621

IUPAC3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(Nc2ccc(Br)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16BrN3O2/c1-3-17-12-7-13(9-14(8-12)19(20)21)18-15-5-4-11(16)6-10(15)2/h4-9,17-18H,3H2,1-2H3
InChIKeyCQVXENGIDLZENN-UHFFFAOYSA-N
MW350.22 g/mol
LogP4.84
Rot. Bonds5

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

3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80748621) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80748621
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(Nc2ccc(Br)cc2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H16BrN3O2/c1-3-17-12-7-13(9-14(8-12)19(20)21)18-15-5-4-11(16)6-10(15)2/h4-9,17-18H,3H2,1-2H3
InChIKeyCQVXENGIDLZENN-UHFFFAOYSA-N
XLogP4.84
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 54.84
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

3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80759918
4-bromo-N-(3-hydrazinyl-5-nitrophenyl)-2-methylaniline
CID 80919959
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876
3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80749061
5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline
CID 80752415
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
4-bromo-N-ethyl-2-methylaniline
CID 23053407
N-(4-bromo-2-methylphenyl)-5-nitropyridin-2-amine
CID 4764031
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
5-bromo-2-(3-hydrazinyl-5-nitroanilino)benzonitrile
CID 82698059
4-bromo-N-(3,5-dimethylphenyl)-2-nitroaniline
CID 63462677
5-bromo-N-(3-hydrazinyl-5-nitrophenyl)-2-iodoaniline
CID 114261782

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80748621) is 3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(Nc2ccc(Br)cc2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is CQVXENGIDLZENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-3-17-12-7-13(9-14(8-12)19(20)21)18-15-5-4-11(16)6-10(15)2/h4-9,17-18H,3H2,1-2H3.
What are the key properties of 3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 350.22 g/mol, XLogP of 4.84, 5 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-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80748621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).