2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine

C9H19N3O — CID 62363723

IUPAC2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1CCCO1
InChIInChI=1S/C9H19N3O/c1-7(2)12-9(10)11-6-8-4-3-5-13-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyQKMZXZMVUBBFHI-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.48
Rot. Bonds3

About 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine

2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine (PubChem CID 62363723) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine
PubChem CID62363723
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1CCCO1
InChIInChI=1S/C9H19N3O/c1-7(2)12-9(10)11-6-8-4-3-5-13-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12)
InChIKeyQKMZXZMVUBBFHI-UHFFFAOYSA-N
XLogP0.48
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine?
The IUPAC name of 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine (CID 62363723) is 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine.
What is the SMILES notation for 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine?
The canonical SMILES for 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CC1CCCO1.
What is the InChIKey of 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine?
The InChIKey is QKMZXZMVUBBFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O/c1-7(2)12-9(10)11-6-8-4-3-5-13-8/h7-8H,3-6H2,1-2H3,(H3,10,11,12).
What are the key properties of 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine?
2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine has a molecular weight of 185.27 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethyl)-1-propan-2-ylguanidine is sourced from PubChem (CID 62363723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).