1-butan-2-yl-1-ethyl-2-hydroxyguanidine

C7H17N3O — CID 76944346

IUPAC1-butan-2-yl-1-ethyl-2-hydroxyguanidine
SMILESCCC(C)N(CC)C(N)=NO
InChIInChI=1S/C7H17N3O/c1-4-6(3)10(5-2)7(8)9-11/h6,11H,4-5H2,1-3H3,(H2,8,9)
InChIKeyVAHPNKNJAJJOHQ-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.81
Rot. Bonds3

About 1-butan-2-yl-1-ethyl-2-hydroxyguanidine

1-butan-2-yl-1-ethyl-2-hydroxyguanidine (PubChem CID 76944346) has the molecular formula C7H17N3O and a molecular weight of 159.23 g/mol. Its IUPAC name is 1-butan-2-yl-1-ethyl-2-hydroxyguanidine.

Molecular Properties

Compound Name1-butan-2-yl-1-ethyl-2-hydroxyguanidine
PubChem CID76944346
Molecular FormulaC7H17N3O
Molecular Weight159.23 g/mol
Exact Mass159.14
IUPAC Name1-butan-2-yl-1-ethyl-2-hydroxyguanidine
SMILESCCC(C)N(CC)C(N)=NO
InChIInChI=1S/C7H17N3O/c1-4-6(3)10(5-2)7(8)9-11/h6,11H,4-5H2,1-3H3,(H2,8,9)
InChIKeyVAHPNKNJAJJOHQ-UHFFFAOYSA-N
XLogP0.81
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
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': '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 1-butan-2-yl-1-ethyl-2-hydroxyguanidine?
The IUPAC name of 1-butan-2-yl-1-ethyl-2-hydroxyguanidine (CID 76944346) is 1-butan-2-yl-1-ethyl-2-hydroxyguanidine.
What is the SMILES notation for 1-butan-2-yl-1-ethyl-2-hydroxyguanidine?
The canonical SMILES for 1-butan-2-yl-1-ethyl-2-hydroxyguanidine is CCC(C)N(CC)C(N)=NO.
What is the InChIKey of 1-butan-2-yl-1-ethyl-2-hydroxyguanidine?
The InChIKey is VAHPNKNJAJJOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O/c1-4-6(3)10(5-2)7(8)9-11/h6,11H,4-5H2,1-3H3,(H2,8,9).
What are the key properties of 1-butan-2-yl-1-ethyl-2-hydroxyguanidine?
1-butan-2-yl-1-ethyl-2-hydroxyguanidine has a molecular weight of 159.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-ethyl-2-hydroxyguanidine is sourced from PubChem (CID 76944346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).