3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine

C14H13Cl2N3O2 — CID 80768290

IUPAC3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(Nc2cc(Cl)cc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13Cl2N3O2/c1-2-17-11-6-13(8-14(7-11)19(20)21)18-12-4-9(15)3-10(16)5-12/h3-8,17-18H,2H2,1H3
InChIKeyBMGOIUNDXHDOBD-UHFFFAOYSA-N
MW326.18 g/mol
LogP5.08
Rot. Bonds5

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

3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (PubChem CID 80768290) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
PubChem CID80768290
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(Nc2cc(Cl)cc(Cl)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H13Cl2N3O2/c1-2-17-11-6-13(8-14(7-11)19(20)21)18-12-4-9(15)3-10(16)5-12/h3-8,17-18H,2H2,1H3
InChIKeyBMGOIUNDXHDOBD-UHFFFAOYSA-N
XLogP5.08
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.18
LogP ≤ 55.08
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-chlorophenyl)methyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80750558
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-N-(2,5-difluorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80749061
3-(4-chlorophenyl)sulfanyl-N-ethyl-5-nitroaniline
CID 80888503
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
N-ethyl-2-[3-(ethylamino)-5-nitroanilino]acetamide
CID 80788070
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
3-N-(4-bromo-2-methylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80748621
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192
3-chloro-5-nitro-N-oxidoaniline
CID 145476773
3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80772638

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine (CID 80768290) is 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is CCNc1cc(Nc2cc(Cl)cc(Cl)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
The InChIKey is BMGOIUNDXHDOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-2-17-11-6-13(8-14(7-11)19(20)21)18-12-4-9(15)3-10(16)5-12/h3-8,17-18H,2H2,1H3.
What are the key properties of 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine?
3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine has a molecular weight of 326.18 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,5-dichlorophenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80768290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).