1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine

C10H13BrClN5 — CID 21161235

IUPAC1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CC)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H13BrClN5/c1-2-17(10(15)16-9(13)14)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H5,13,14,15,16)
InChIKeyYLWBRFXGFIPZRU-UHFFFAOYSA-N
MW318.61 g/mol
LogP2.14
Rot. Bonds2

About 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine

1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine (PubChem CID 21161235) has the molecular formula C10H13BrClN5 and a molecular weight of 318.61 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine
PubChem CID21161235
Molecular FormulaC10H13BrClN5
Molecular Weight318.61 g/mol
Exact Mass317.00
IUPAC Name1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine
SMILES[H]/N=C(\N=C(N)N)N(CC)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H13BrClN5/c1-2-17(10(15)16-9(13)14)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H5,13,14,15,16)
InChIKeyYLWBRFXGFIPZRU-UHFFFAOYSA-N
XLogP2.14
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.61
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine (CID 21161235) is 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine is [H]/N=C(\N=C(N)N)N(CC)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine?
The InChIKey is YLWBRFXGFIPZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClN5/c1-2-17(10(15)16-9(13)14)8-4-3-6(12)5-7(8)11/h3-5H,2H2,1H3,(H5,13,14,15,16).
What are the key properties of 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine?
1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine has a molecular weight of 318.61 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-3-(diaminomethylidene)-1-ethylguanidine is sourced from PubChem (CID 21161235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).