2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine

C13H23N3O — CID 79986526

IUPAC2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine
SMILESCC12CC3CC(C)(C1)CC(/N=C(\N)NO)(C3)C2
InChIInChI=1S/C13H23N3O/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)15-10(14)16-17/h9,17H,3-8H2,1-2H3,(H3,14,15,16)
InChIKeyYYBUCQOPDGEGLA-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.03
Rot. Bonds1

About 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine

2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine (PubChem CID 79986526) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine
PubChem CID79986526
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine
SMILESCC12CC3CC(C)(C1)CC(/N=C(\N)NO)(C3)C2
InChIInChI=1S/C13H23N3O/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)15-10(14)16-17/h9,17H,3-8H2,1-2H3,(H3,14,15,16)
InChIKeyYYBUCQOPDGEGLA-UHFFFAOYSA-N
XLogP2.03
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine (CID 79986526) is 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine is CC12CC3CC(C)(C1)CC(/N=C(\N)NO)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine?
The InChIKey is YYBUCQOPDGEGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11-3-9-4-12(2,6-11)8-13(5-9,7-11)15-10(14)16-17/h9,17H,3-8H2,1-2H3,(H3,14,15,16).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine?
2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine has a molecular weight of 237.35 g/mol, XLogP of 2.03, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-1-hydroxyguanidine is sourced from PubChem (CID 79986526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).