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

C13H18BrN3O2 — CID 103534136

IUPAC3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(OC)C(OC)C2)c(Br)c1
InChIInChI=1S/C13H18BrN3O2/c1-18-11-6-17(7-12(11)19-2)10-4-3-8(13(15)16)5-9(10)14/h3-5,11-12H,6-7H2,1-2H3,(H3,15,16)
InChIKeyXSCSYHIXRIFEAU-UHFFFAOYSA-N
MW328.21 g/mol
LogP1.58
Rot. Bonds4

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

3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide (PubChem CID 103534136) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide
PubChem CID103534136
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(OC)C(OC)C2)c(Br)c1
InChIInChI=1S/C13H18BrN3O2/c1-18-11-6-17(7-12(11)19-2)10-4-3-8(13(15)16)5-9(10)14/h3-5,11-12H,6-7H2,1-2H3,(H3,15,16)
InChIKeyXSCSYHIXRIFEAU-UHFFFAOYSA-N
XLogP1.58
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-methoxy-4-methylpiperidin-1-yl)benzenecarboximidamide
CID 102958445
3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530
3-bromo-4-(3-ethoxypiperidin-1-yl)benzenecarboximidamide
CID 82798680
3-bromo-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 82798888
3-bromo-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 82800266
3-bromo-4-(4-cyclopentylpiperazin-1-yl)benzenecarboximidamide
CID 82786930
3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzenecarboximidamide
CID 82799217
3-bromo-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 82799956
4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 103534175
3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 106669767
4-(2,6-dimethylmorpholin-4-yl)-3-methylbenzenecarboximidamide
CID 54933167
3-fluoro-4-(4-methoxypiperidin-1-yl)benzenecarboximidamide
CID 43658309

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide (CID 103534136) is 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(OC)C(OC)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide?
The InChIKey is XSCSYHIXRIFEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-18-11-6-17(7-12(11)19-2)10-4-3-8(13(15)16)5-9(10)14/h3-5,11-12H,6-7H2,1-2H3,(H3,15,16).
What are the key properties of 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide?
3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide has a molecular weight of 328.21 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 103534136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).