2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide

C13H19N3O — CID 79189095

IUPAC2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2ccccc2C(N)=NO)CC1C
InChIInChI=1S/C13H19N3O/c1-9-7-16(8-10(9)2)12-6-4-3-5-11(12)13(14)15-17/h3-6,9-10,17H,7-8H2,1-2H3,(H2,14,15)
InChIKeyKOPMQYWNBFGIFG-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.87
Rot. Bonds2

About 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide

2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 79189095) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID79189095
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
SMILESCC1CN(c2ccccc2C(N)=NO)CC1C
InChIInChI=1S/C13H19N3O/c1-9-7-16(8-10(9)2)12-6-4-3-5-11(12)13(14)15-17/h3-6,9-10,17H,7-8H2,1-2H3,(H2,14,15)
InChIKeyKOPMQYWNBFGIFG-UHFFFAOYSA-N
XLogP1.87
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide (CID 79189095) is 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide is CC1CN(c2ccccc2C(N)=NO)CC1C.
What is the InChIKey of 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is KOPMQYWNBFGIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-7-16(8-10(9)2)12-6-4-3-5-11(12)13(14)15-17/h3-6,9-10,17H,7-8H2,1-2H3,(H2,14,15).
What are the key properties of 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide?
2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 233.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 79189095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).