2-(oxan-4-ylmethyl)-1-propylguanidine

C10H21N3O — CID 63362638

IUPAC2-(oxan-4-ylmethyl)-1-propylguanidine
SMILESCCCN/C(N)=N/CC1CCOCC1
InChIInChI=1S/C10H21N3O/c1-2-5-12-10(11)13-8-9-3-6-14-7-4-9/h9H,2-8H2,1H3,(H3,11,12,13)
InChIKeyYPWSKZDRVBPKLP-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.73
Rot. Bonds4

About 2-(oxan-4-ylmethyl)-1-propylguanidine

2-(oxan-4-ylmethyl)-1-propylguanidine (PubChem CID 63362638) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-1-propylguanidine.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-1-propylguanidine
PubChem CID63362638
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name2-(oxan-4-ylmethyl)-1-propylguanidine
SMILESCCCN/C(N)=N/CC1CCOCC1
InChIInChI=1S/C10H21N3O/c1-2-5-12-10(11)13-8-9-3-6-14-7-4-9/h9H,2-8H2,1H3,(H3,11,12,13)
InChIKeyYPWSKZDRVBPKLP-UHFFFAOYSA-N
XLogP0.73
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.73
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-(oxan-4-ylmethyl)-1-propylguanidine?
The IUPAC name of 2-(oxan-4-ylmethyl)-1-propylguanidine (CID 63362638) is 2-(oxan-4-ylmethyl)-1-propylguanidine.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-1-propylguanidine?
The canonical SMILES for 2-(oxan-4-ylmethyl)-1-propylguanidine is CCCN/C(N)=N/CC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethyl)-1-propylguanidine?
The InChIKey is YPWSKZDRVBPKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-2-5-12-10(11)13-8-9-3-6-14-7-4-9/h9H,2-8H2,1H3,(H3,11,12,13).
What are the key properties of 2-(oxan-4-ylmethyl)-1-propylguanidine?
2-(oxan-4-ylmethyl)-1-propylguanidine has a molecular weight of 199.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-1-propylguanidine is sourced from PubChem (CID 63362638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).