4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide

C12H18BrN3 — CID 58371892

IUPAC4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide
SMILESCC(C)(C)CN/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrN3/c1-12(2,3)8-15-16-11(14)9-4-6-10(13)7-5-9/h4-7,15H,8H2,1-3H3,(H2,14,16)
InChIKeyPQBUHYAWSROHTJ-UHFFFAOYSA-N
MW284.20 g/mol
LogP2.71
Rot. Bonds3

About 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide

4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide (PubChem CID 58371892) has the molecular formula C12H18BrN3 and a molecular weight of 284.20 g/mol. Its IUPAC name is 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide
PubChem CID58371892
Molecular FormulaC12H18BrN3
Molecular Weight284.20 g/mol
Exact Mass283.07
IUPAC Name4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide
SMILESCC(C)(C)CN/N=C(\N)c1ccc(Br)cc1
InChIInChI=1S/C12H18BrN3/c1-12(2,3)8-15-16-11(14)9-4-6-10(13)7-5-9/h4-7,15H,8H2,1-3H3,(H2,14,16)
InChIKeyPQBUHYAWSROHTJ-UHFFFAOYSA-N
XLogP2.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 52.71
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'-(2,2-dimethylpropylamino)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'-(2,2-dimethylpropylamino)benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide (CID 58371892) is 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide is CC(C)(C)CN/N=C(\N)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide?
The InChIKey is PQBUHYAWSROHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3/c1-12(2,3)8-15-16-11(14)9-4-6-10(13)7-5-9/h4-7,15H,8H2,1-3H3,(H2,14,16).
What are the key properties of 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide?
4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide has a molecular weight of 284.20 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(2,2-dimethylpropylamino)benzenecarboximidamide is sourced from PubChem (CID 58371892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).