1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine

C8H19N3O — CID 62361528

IUPAC1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine
SMILESCC(CO)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C8H19N3O/c1-6(5-12)10-7(9)11-8(2,3)4/h6,12H,5H2,1-4H3,(H3,9,10,11)
InChIKeyPOJCARIWOLTKOG-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.07
Rot. Bonds2

About 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine

1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine (PubChem CID 62361528) has the molecular formula C8H19N3O and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine
PubChem CID62361528
Molecular FormulaC8H19N3O
Molecular Weight173.26 g/mol
Exact Mass173.15
IUPAC Name1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine
SMILESCC(CO)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C8H19N3O/c1-6(5-12)10-7(9)11-8(2,3)4/h6,12H,5H2,1-4H3,(H3,9,10,11)
InChIKeyPOJCARIWOLTKOG-UHFFFAOYSA-N
XLogP0.07
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
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-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine?
The IUPAC name of 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine (CID 62361528) is 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine is CC(CO)/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine?
The InChIKey is POJCARIWOLTKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O/c1-6(5-12)10-7(9)11-8(2,3)4/h6,12H,5H2,1-4H3,(H3,9,10,11).
What are the key properties of 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine?
1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine has a molecular weight of 173.26 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1-hydroxypropan-2-yl)guanidine is sourced from PubChem (CID 62361528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).