4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide

C13H17N3O — CID 54980529

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CC3CCC2C3)cc1
InChIInChI=1S/C13H17N3O/c14-13(15-17)10-2-5-11(6-3-10)16-8-9-1-4-12(16)7-9/h2-3,5-6,9,12,17H,1,4,7-8H2,(H2,14,15)
InChIKeyFJKYKFXRNWSHLS-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.77
Rot. Bonds2

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide

4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide (PubChem CID 54980529) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide
PubChem CID54980529
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(N2CC3CCC2C3)cc1
InChIInChI=1S/C13H17N3O/c14-13(15-17)10-2-5-11(6-3-10)16-8-9-1-4-12(16)7-9/h2-3,5-6,9,12,17H,1,4,7-8H2,(H2,14,15)
InChIKeyFJKYKFXRNWSHLS-UHFFFAOYSA-N
XLogP1.77
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.77
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

ethyl 4-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]benzoate
CID 70672819
[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]methanamine
CID 55031754
2-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxypyridine-3-carboximidamide
CID 54980530
2-(2-azabicyclo[2.2.1]heptan-2-yl)-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004542
2-(2-azabicyclo[2.2.1]heptan-2-yl)-4-bromo-N'-hydroxybenzenecarboximidamide
CID 114903972
(1S)-1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]ethanamine
CID 63368563
2-(2-azabicyclo[2.2.1]heptan-2-yl)-3-chloro-N'-hydroxypyridine-4-carboximidamide
CID 137006828
(1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane
CID 70792646
N'-hydroxy-4-(3-hydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 76981328
3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 54980627
N'-hydroxy-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 43188193
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide (CID 54980529) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(N2CC3CCC2C3)cc1.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide?
The InChIKey is FJKYKFXRNWSHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-13(15-17)10-2-5-11(6-3-10)16-8-9-1-4-12(16)7-9/h2-3,5-6,9,12,17H,1,4,7-8H2,(H2,14,15).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide?
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide has a molecular weight of 231.30 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 54980529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).