3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide

C15H22BrN3 — CID 82799217

IUPAC3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(CC)(CC)C2)c(Br)c1
InChIInChI=1S/C15H22BrN3/c1-3-15(4-2)7-8-19(10-15)13-6-5-11(14(17)18)9-12(13)16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H3,17,18)
InChIKeyCLWBVHYAGWGHOS-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.75
Rot. Bonds4

About 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide

3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide (PubChem CID 82799217) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide
PubChem CID82799217
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(CC)(CC)C2)c(Br)c1
InChIInChI=1S/C15H22BrN3/c1-3-15(4-2)7-8-19(10-15)13-6-5-11(14(17)18)9-12(13)16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H3,17,18)
InChIKeyCLWBVHYAGWGHOS-UHFFFAOYSA-N
XLogP3.75
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide (CID 82799217) is 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(CC)(CC)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide?
The InChIKey is CLWBVHYAGWGHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-3-15(4-2)7-8-19(10-15)13-6-5-11(14(17)18)9-12(13)16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H3,17,18).
What are the key properties of 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide?
3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide has a molecular weight of 324.27 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 82799217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).