3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

C16H19N3O2 — CID 80729876

IUPAC3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(Nc2ccc(C)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-4-17-14-8-15(10-16(9-14)19(20)21)18-13-6-5-11(2)12(3)7-13/h5-10,17-18H,4H2,1-3H3
InChIKeyFDLZNSXSKVGFLA-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.39
Rot. Bonds5

About 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80729876) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80729876
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(Nc2ccc(C)c(C)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H19N3O2/c1-4-17-14-8-15(10-16(9-14)19(20)21)18-13-6-5-11(2)12(3)7-13/h5-10,17-18H,4H2,1-3H3
InChIKeyFDLZNSXSKVGFLA-UHFFFAOYSA-N
XLogP4.39
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.39
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-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80768290
3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80748621
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80749061
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
3-bromo-N-(3-hydrazinyl-5-nitrophenyl)-4-methylaniline
CID 80914442
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
3-N-[(4-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80772638
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80729876) is 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(Nc2ccc(C)c(C)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is FDLZNSXSKVGFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-17-14-8-15(10-16(9-14)19(20)21)18-13-6-5-11(2)12(3)7-13/h5-10,17-18H,4H2,1-3H3.
What are the key properties of 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80729876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).