1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine

C8H19N3O — CID 106173672

IUPAC1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine
SMILESCCC(C)(CCO)N/C(N)=N/C
InChIInChI=1S/C8H19N3O/c1-4-8(2,5-6-12)11-7(9)10-3/h12H,4-6H2,1-3H3,(H3,9,10,11)
InChIKeyOOHXWJDRUFKDCA-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.07
Rot. Bonds4

About 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine

1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine (PubChem CID 106173672) has the molecular formula C8H19N3O and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine
PubChem CID106173672
Molecular FormulaC8H19N3O
Molecular Weight173.26 g/mol
Exact Mass173.15
IUPAC Name1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine
SMILESCCC(C)(CCO)N/C(N)=N/C
InChIInChI=1S/C8H19N3O/c1-4-8(2,5-6-12)11-7(9)10-3/h12H,4-6H2,1-3H3,(H3,9,10,11)
InChIKeyOOHXWJDRUFKDCA-UHFFFAOYSA-N
XLogP0.07
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine?
The IUPAC name of 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine (CID 106173672) is 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine is CCC(C)(CCO)N/C(N)=N/C.
What is the InChIKey of 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine?
The InChIKey is OOHXWJDRUFKDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O/c1-4-8(2,5-6-12)11-7(9)10-3/h12H,4-6H2,1-3H3,(H3,9,10,11).
What are the key properties of 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine?
1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine has a molecular weight of 173.26 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3-methylpentan-3-yl)-2-methylguanidine is sourced from PubChem (CID 106173672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).