4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide

C10H14BrN3 — CID 58371882

IUPAC4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide
SMILESCC(C)N/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C10H14BrN3/c1-7(2)13-14-10(12)8-3-5-9(11)6-4-8/h3-7,13H,1-2H3,(H2,12,14)
InChIKeyVGOVGZKPCTVETB-UHFFFAOYSA-N
MW256.15 g/mol
LogP2.07
Rot. Bonds3

About 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide

4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide (PubChem CID 58371882) has the molecular formula C10H14BrN3 and a molecular weight of 256.15 g/mol. Its IUPAC name is 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide
PubChem CID58371882
Molecular FormulaC10H14BrN3
Molecular Weight256.15 g/mol
Exact Mass255.04
IUPAC Name4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide
SMILESCC(C)N/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C10H14BrN3/c1-7(2)13-14-10(12)8-3-5-9(11)6-4-8/h3-7,13H,1-2H3,(H2,12,14)
InChIKeyVGOVGZKPCTVETB-UHFFFAOYSA-N
XLogP2.07
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.15
LogP ≤ 52.07
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'}

Analyze 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide (CID 58371882) is 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide is CC(C)N/N=C(\N)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide?
The InChIKey is VGOVGZKPCTVETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3/c1-7(2)13-14-10(12)8-3-5-9(11)6-4-8/h3-7,13H,1-2H3,(H2,12,14).
What are the key properties of 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide?
4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide has a molecular weight of 256.15 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(propan-2-ylamino)benzenecarboximidamide is sourced from PubChem (CID 58371882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).