2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine

C8H19N3O — CID 62364168

IUPAC2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine
SMILESCCC(CO)/N=C(\N)NC(C)C
InChIInChI=1S/C8H19N3O/c1-4-7(5-12)11-8(9)10-6(2)3/h6-7,12H,4-5H2,1-3H3,(H3,9,10,11)
InChIKeyNKKKPBIOEJBSCB-UHFFFAOYSA-N
MW173.26 g/mol
LogP0.07
Rot. Bonds4

About 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine

2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine (PubChem CID 62364168) has the molecular formula C8H19N3O and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine
PubChem CID62364168
Molecular FormulaC8H19N3O
Molecular Weight173.26 g/mol
Exact Mass173.15
IUPAC Name2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine
SMILESCCC(CO)/N=C(\N)NC(C)C
InChIInChI=1S/C8H19N3O/c1-4-7(5-12)11-8(9)10-6(2)3/h6-7,12H,4-5H2,1-3H3,(H3,9,10,11)
InChIKeyNKKKPBIOEJBSCB-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 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine (CID 62364168) is 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine is CCC(CO)/N=C(\N)NC(C)C.
What is the InChIKey of 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine?
The InChIKey is NKKKPBIOEJBSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O/c1-4-7(5-12)11-8(9)10-6(2)3/h6-7,12H,4-5H2,1-3H3,(H3,9,10,11).
What are the key properties of 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine?
2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine 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 2-(1-hydroxybutan-2-yl)-1-propan-2-ylguanidine is sourced from PubChem (CID 62364168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).