2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine

C13H23N3O — CID 55079681

IUPAC2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine
SMILESCC(/N=C(\N)NO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23N3O/c1-8(15-12(14)16-17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,17H,2-7H2,1H3,(H3,14,15,16)
InChIKeyBWBIUHFPUXMVHL-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.88
Rot. Bonds2

About 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine

2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine (PubChem CID 55079681) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine.

Molecular Properties

Compound Name2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine
PubChem CID55079681
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine
SMILESCC(/N=C(\N)NO)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H23N3O/c1-8(15-12(14)16-17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,17H,2-7H2,1H3,(H3,14,15,16)
InChIKeyBWBIUHFPUXMVHL-UHFFFAOYSA-N
XLogP1.88
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.88
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-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine?
The IUPAC name of 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine (CID 55079681) is 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine.
What is the SMILES notation for 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine?
The canonical SMILES for 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine is CC(/N=C(\N)NO)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine?
The InChIKey is BWBIUHFPUXMVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-8(15-12(14)16-17)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11,17H,2-7H2,1H3,(H3,14,15,16).
What are the key properties of 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine?
2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine has a molecular weight of 237.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-adamantyl)ethyl]-1-hydroxyguanidine is sourced from PubChem (CID 55079681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).