2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide

C13H18BrN3O — CID 114883357

IUPAC2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CC(C)N(c2cccc(Br)c2/C(N)=N/O)C1
InChIInChI=1S/C13H18BrN3O/c1-8-6-9(2)17(7-8)11-5-3-4-10(14)12(11)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16)
InChIKeyIDILDOSHRDVDHO-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.78
Rot. Bonds2

About 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide

2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 114883357) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID114883357
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CC(C)N(c2cccc(Br)c2/C(N)=N/O)C1
InChIInChI=1S/C13H18BrN3O/c1-8-6-9(2)17(7-8)11-5-3-4-10(14)12(11)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16)
InChIKeyIDILDOSHRDVDHO-UHFFFAOYSA-N
XLogP2.78
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-N'-hydroxy-2-(3-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 77004291
2-[(4-bromophenyl)methyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004470
2-[(3-bromophenyl)methyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004471
2-[(2-bromophenyl)methyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004500
5-fluoro-N'-hydroxy-2-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 77016945
2-(2-ethylpyrrolidin-1-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77016946
5-fluoro-N'-hydroxy-2-(2-propan-2-ylpyrrolidin-1-yl)benzenecarboximidamide
CID 77099666
2-[(2-bromophenyl)methyl-methylamino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 78983466
2-[(4-bromophenyl)methyl-methylamino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79516802
2-[(3-bromophenyl)methyl-methylamino]-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79516803
2-(3,4-dimethylpyrrolidin-1-yl)-6-fluoro-N'-hydroxybenzenecarboximidamide
CID 79519349
2-fluoro-N'-hydroxy-6-(2-methylpyrrolidin-1-yl)benzenecarboximidamide
CID 79519786

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide (CID 114883357) is 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide is CC1CC(C)N(c2cccc(Br)c2/C(N)=N/O)C1.
What is the InChIKey of 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is IDILDOSHRDVDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-6-9(2)17(7-8)11-5-3-4-10(14)12(11)13(15)16-18/h3-5,8-9,18H,6-7H2,1-2H3,(H2,15,16).
What are the key properties of 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 312.21 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(2,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114883357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).