1-(4-hydroxybutan-2-yl)-2-propylguanidine

C8H19N3O — CID 83177933

IUPAC1-(4-hydroxybutan-2-yl)-2-propylguanidine
SMILESCCC/N=C(\N)NC(C)CCO
InChIInChI=1S/C8H19N3O/c1-3-5-10-8(9)11-7(2)4-6-12/h7,12H,3-6H2,1-2H3,(H3,9,10,11)
InChIKeyTVPGYZLEAFKIDD-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.07
Rot. Bonds5

About 1-(4-hydroxybutan-2-yl)-2-propylguanidine

1-(4-hydroxybutan-2-yl)-2-propylguanidine (PubChem CID 83177933) has the molecular formula C8H19N3O and a molecular weight of 173.26 g/mol. Its IUPAC name is 1-(4-hydroxybutan-2-yl)-2-propylguanidine.

Molecular Properties

Compound Name1-(4-hydroxybutan-2-yl)-2-propylguanidine
PubChem CID83177933
Molecular FormulaC8H19N3O
Molecular Weight173.26 g/mol
Exact Mass173.15
IUPAC Name1-(4-hydroxybutan-2-yl)-2-propylguanidine
SMILESCCC/N=C(\N)NC(C)CCO
InChIInChI=1S/C8H19N3O/c1-3-5-10-8(9)11-7(2)4-6-12/h7,12H,3-6H2,1-2H3,(H3,9,10,11)
InChIKeyTVPGYZLEAFKIDD-UHFFFAOYSA-N
XLogP0.07
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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-(4-hydroxybutan-2-yl)-2-propylguanidine?
The IUPAC name of 1-(4-hydroxybutan-2-yl)-2-propylguanidine (CID 83177933) is 1-(4-hydroxybutan-2-yl)-2-propylguanidine.
What is the SMILES notation for 1-(4-hydroxybutan-2-yl)-2-propylguanidine?
The canonical SMILES for 1-(4-hydroxybutan-2-yl)-2-propylguanidine is CCC/N=C(\N)NC(C)CCO.
What is the InChIKey of 1-(4-hydroxybutan-2-yl)-2-propylguanidine?
The InChIKey is TVPGYZLEAFKIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O/c1-3-5-10-8(9)11-7(2)4-6-12/h7,12H,3-6H2,1-2H3,(H3,9,10,11).
What are the key properties of 1-(4-hydroxybutan-2-yl)-2-propylguanidine?
1-(4-hydroxybutan-2-yl)-2-propylguanidine has a molecular weight of 173.26 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxybutan-2-yl)-2-propylguanidine is sourced from PubChem (CID 83177933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).