4-bromo-N'-(ethylamino)benzenecarboximidamide

C9H12BrN3 — CID 58371982

IUPAC4-bromo-N'-(ethylamino)benzenecarboximidamide
SMILESCCN/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C9H12BrN3/c1-2-12-13-9(11)7-3-5-8(10)6-4-7/h3-6,12H,2H2,1H3,(H2,11,13)
InChIKeyRHGOLPYAOGWQSF-UHFFFAOYSA-N
MW242.12 g/mol
LogP1.68
Rot. Bonds3

About 4-bromo-N'-(ethylamino)benzenecarboximidamide

4-bromo-N'-(ethylamino)benzenecarboximidamide (PubChem CID 58371982) has the molecular formula C9H12BrN3 and a molecular weight of 242.12 g/mol. Its IUPAC name is 4-bromo-N'-(ethylamino)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-(ethylamino)benzenecarboximidamide
PubChem CID58371982
Molecular FormulaC9H12BrN3
Molecular Weight242.12 g/mol
Exact Mass241.02
IUPAC Name4-bromo-N'-(ethylamino)benzenecarboximidamide
SMILESCCN/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C9H12BrN3/c1-2-12-13-9(11)7-3-5-8(10)6-4-7/h3-6,12H,2H2,1H3,(H2,11,13)
InChIKeyRHGOLPYAOGWQSF-UHFFFAOYSA-N
XLogP1.68
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(ethylamino)benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-(ethylamino)benzenecarboximidamide (CID 58371982) is 4-bromo-N'-(ethylamino)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-(ethylamino)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-(ethylamino)benzenecarboximidamide is CCN/N=C(\N)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-(ethylamino)benzenecarboximidamide?
The InChIKey is RHGOLPYAOGWQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3/c1-2-12-13-9(11)7-3-5-8(10)6-4-7/h3-6,12H,2H2,1H3,(H2,11,13).
What are the key properties of 4-bromo-N'-(ethylamino)benzenecarboximidamide?
4-bromo-N'-(ethylamino)benzenecarboximidamide has a molecular weight of 242.12 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(ethylamino)benzenecarboximidamide is sourced from PubChem (CID 58371982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).