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

C14H13BrClN3O2 — CID 80772520

IUPAC3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(Nc2ccc(Br)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN3O2/c1-2-17-12-4-3-5-13(14(12)19(20)21)18-11-7-6-9(15)8-10(11)16/h3-8,17-18H,2H2,1H3
InChIKeyVZCYBTLNILAONF-UHFFFAOYSA-N
MW370.63 g/mol
LogP5.19
Rot. Bonds5

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

3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80772520) has the molecular formula C14H13BrClN3O2 and a molecular weight of 370.63 g/mol. Its IUPAC name is 3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
PubChem CID80772520
Molecular FormulaC14H13BrClN3O2
Molecular Weight370.63 g/mol
Exact Mass368.99
IUPAC Name3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(Nc2ccc(Br)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H13BrClN3O2/c1-2-17-12-4-3-5-13(14(12)19(20)21)18-11-7-6-9(15)8-10(11)16/h3-8,17-18H,2H2,1H3
InChIKeyVZCYBTLNILAONF-UHFFFAOYSA-N
XLogP5.19
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.63
LogP ≤ 55.19
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

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CID 45118197
3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80773568
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine
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1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
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3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
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1-N-ethyl-3-N-(3-methylsulfonylpropyl)-2-nitrobenzene-1,3-diamine
CID 80812867
4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 103481875
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998

Frequently Asked Questions

What is the IUPAC name of 3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine (CID 80772520) is 3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(Nc2ccc(Br)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is VZCYBTLNILAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClN3O2/c1-2-17-12-4-3-5-13(14(12)19(20)21)18-11-7-6-9(15)8-10(11)16/h3-8,17-18H,2H2,1H3.
What are the key properties of 3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 370.63 g/mol, XLogP of 5.19, 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-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80772520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).