2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine

C9H19N3O2 — CID 106102002

IUPAC2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1(O)CCOC1
InChIInChI=1S/C9H19N3O2/c1-2-4-11-8(10)12-6-9(13)3-5-14-7-9/h13H,2-7H2,1H3,(H3,10,11,12)
InChIKeyUXTYDOZDELCNPB-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.55
Rot. Bonds4

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

2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine (PubChem CID 106102002) 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-propylguanidine.

Molecular Properties

Compound Name2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine
PubChem CID106102002
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/CC1(O)CCOC1
InChIInChI=1S/C9H19N3O2/c1-2-4-11-8(10)12-6-9(13)3-5-14-7-9/h13H,2-7H2,1H3,(H3,10,11,12)
InChIKeyUXTYDOZDELCNPB-UHFFFAOYSA-N
XLogP-0.55
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine?
The IUPAC name of 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine (CID 106102002) is 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine.
What is the SMILES notation for 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine?
The canonical SMILES for 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine is CCCN/C(N)=N/CC1(O)CCOC1.
What is the InChIKey of 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine?
The InChIKey is UXTYDOZDELCNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-2-4-11-8(10)12-6-9(13)3-5-14-7-9/h13H,2-7H2,1H3,(H3,10,11,12).
What are the key properties of 2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine?
2-[(3-hydroxyoxolan-3-yl)methyl]-1-propylguanidine has a molecular weight of 201.27 g/mol, XLogP of -0.55, 4 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-propylguanidine is sourced from PubChem (CID 106102002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).