1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine

C8H17N3O2 — CID 106101998

IUPAC1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine
SMILESCCN/C(N)=N/CC1(O)CCOC1
InChIInChI=1S/C8H17N3O2/c1-2-10-7(9)11-5-8(12)3-4-13-6-8/h12H,2-6H2,1H3,(H3,9,10,11)
InChIKeyMJNDEBHWIBEITH-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.94
Rot. Bonds3

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

1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine (PubChem CID 106101998) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine
PubChem CID106101998
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine
SMILESCCN/C(N)=N/CC1(O)CCOC1
InChIInChI=1S/C8H17N3O2/c1-2-10-7(9)11-5-8(12)3-4-13-6-8/h12H,2-6H2,1H3,(H3,9,10,11)
InChIKeyMJNDEBHWIBEITH-UHFFFAOYSA-N
XLogP-0.94
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.94
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 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine (CID 106101998) is 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine is CCN/C(N)=N/CC1(O)CCOC1.
What is the InChIKey of 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
The InChIKey is MJNDEBHWIBEITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-2-10-7(9)11-5-8(12)3-4-13-6-8/h12H,2-6H2,1H3,(H3,9,10,11).
What are the key properties of 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine?
1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine has a molecular weight of 187.24 g/mol, XLogP of -0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-hydroxyoxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 106101998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).