2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine

C8H17N3O2 — CID 131187171

IUPAC2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine
SMILESCC/N=C(\N)NC1(CO)CCOC1
InChIInChI=1S/C8H17N3O2/c1-2-10-7(9)11-8(5-12)3-4-13-6-8/h12H,2-6H2,1H3,(H3,9,10,11)
InChIKeyVRKYIALUKABVNP-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.94
Rot. Bonds3

About 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine

2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine (PubChem CID 131187171) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine.

Molecular Properties

Compound Name2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine
PubChem CID131187171
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine
SMILESCC/N=C(\N)NC1(CO)CCOC1
InChIInChI=1S/C8H17N3O2/c1-2-10-7(9)11-8(5-12)3-4-13-6-8/h12H,2-6H2,1H3,(H3,9,10,11)
InChIKeyVRKYIALUKABVNP-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 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine?
The IUPAC name of 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine (CID 131187171) is 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine.
What is the SMILES notation for 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine?
The canonical SMILES for 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine is CC/N=C(\N)NC1(CO)CCOC1.
What is the InChIKey of 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine?
The InChIKey is VRKYIALUKABVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-2-10-7(9)11-8(5-12)3-4-13-6-8/h12H,2-6H2,1H3,(H3,9,10,11).
What are the key properties of 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine?
2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]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 2-ethyl-1-[3-(hydroxymethyl)oxolan-3-yl]guanidine is sourced from PubChem (CID 131187171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).