1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine

C9H19N3O2 — CID 130847232

IUPAC1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)NC1(CO)CCOC1
InChIInChI=1S/C9H19N3O2/c1-7(2)11-8(10)12-9(5-13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyUIOSXAGEAIHTRE-UHFFFAOYSA-N
MW201.27 g/mol
LogP-0.55
Rot. Bonds3

About 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine

1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine (PubChem CID 130847232) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine
PubChem CID130847232
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Name1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)NC1(CO)CCOC1
InChIInChI=1S/C9H19N3O2/c1-7(2)11-8(10)12-9(5-13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyUIOSXAGEAIHTRE-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine (CID 130847232) is 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine is CC(C)/N=C(\N)NC1(CO)CCOC1.
What is the InChIKey of 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine?
The InChIKey is UIOSXAGEAIHTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-7(2)11-8(10)12-9(5-13)3-4-14-6-9/h7,13H,3-6H2,1-2H3,(H3,10,11,12).
What are the key properties of 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine?
1-[3-(hydroxymethyl)oxolan-3-yl]-2-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 1-[3-(hydroxymethyl)oxolan-3-yl]-2-propan-2-ylguanidine is sourced from PubChem (CID 130847232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).