2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine

C9H19N3O2 — CID 106101999

IUPAC2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1(O)CCOC1
InChIInChI=1S/C9H19N3O2/c1-7(2)12-8(10)11-5-9(13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyPXIFGLBDJUEDBU-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.55
Rot. Bonds3

About 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine

2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine (PubChem CID 106101999) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine
PubChem CID106101999
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1(O)CCOC1
InChIInChI=1S/C9H19N3O2/c1-7(2)12-8(10)11-5-9(13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyPXIFGLBDJUEDBU-UHFFFAOYSA-N
XLogP-0.55
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine (CID 106101999) is 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CC1(O)CCOC1.
What is the InChIKey of 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine?
The InChIKey is PXIFGLBDJUEDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-7(2)12-8(10)11-5-9(13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H3,10,11,12).
What are the key properties of 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine?
2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine has a molecular weight of 201.27 g/mol, XLogP of -0.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 106101999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).