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

C11H23N3O — CID 63707218

IUPAC1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine
SMILESCCC/N=C(\N)N(C)CC1CCOCC1
InChIInChI=1S/C11H23N3O/c1-3-6-13-11(12)14(2)9-10-4-7-15-8-5-10/h10H,3-9H2,1-2H3,(H2,12,13)
InChIKeyVZZXPEDBVBXQSV-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.07
Rot. Bonds4

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

1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine (PubChem CID 63707218) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine
PubChem CID63707218
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine
SMILESCCC/N=C(\N)N(C)CC1CCOCC1
InChIInChI=1S/C11H23N3O/c1-3-6-13-11(12)14(2)9-10-4-7-15-8-5-10/h10H,3-9H2,1-2H3,(H2,12,13)
InChIKeyVZZXPEDBVBXQSV-UHFFFAOYSA-N
XLogP1.07
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
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 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine (CID 63707218) is 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine is CCC/N=C(\N)N(C)CC1CCOCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine?
The InChIKey is VZZXPEDBVBXQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-3-6-13-11(12)14(2)9-10-4-7-15-8-5-10/h10H,3-9H2,1-2H3,(H2,12,13).
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine?
1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine has a molecular weight of 213.32 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-ylmethyl)-2-propylguanidine is sourced from PubChem (CID 63707218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).