1-methyl-1-(oxan-2-ylmethyl)guanidine

C8H17N3O — CID 61432484

IUPAC1-methyl-1-(oxan-2-ylmethyl)guanidine
SMILES[H]/N=C(\N)N(C)CC1CCCCO1
InChIInChI=1S/C8H17N3O/c1-11(8(9)10)6-7-4-2-3-5-12-7/h7H,2-6H2,1H3,(H3,9,10)
InChIKeyLYAOPFPLGPMTQW-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.38
Rot. Bonds2

About 1-methyl-1-(oxan-2-ylmethyl)guanidine

1-methyl-1-(oxan-2-ylmethyl)guanidine (PubChem CID 61432484) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-methyl-1-(oxan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-methyl-1-(oxan-2-ylmethyl)guanidine
PubChem CID61432484
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name1-methyl-1-(oxan-2-ylmethyl)guanidine
SMILES[H]/N=C(\N)N(C)CC1CCCCO1
InChIInChI=1S/C8H17N3O/c1-11(8(9)10)6-7-4-2-3-5-12-7/h7H,2-6H2,1H3,(H3,9,10)
InChIKeyLYAOPFPLGPMTQW-UHFFFAOYSA-N
XLogP0.38
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.38
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 1-methyl-1-(oxan-2-ylmethyl)guanidine?
The IUPAC name of 1-methyl-1-(oxan-2-ylmethyl)guanidine (CID 61432484) is 1-methyl-1-(oxan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-methyl-1-(oxan-2-ylmethyl)guanidine?
The canonical SMILES for 1-methyl-1-(oxan-2-ylmethyl)guanidine is [H]/N=C(\N)N(C)CC1CCCCO1.
What is the InChIKey of 1-methyl-1-(oxan-2-ylmethyl)guanidine?
The InChIKey is LYAOPFPLGPMTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-11(8(9)10)6-7-4-2-3-5-12-7/h7H,2-6H2,1H3,(H3,9,10).
What are the key properties of 1-methyl-1-(oxan-2-ylmethyl)guanidine?
1-methyl-1-(oxan-2-ylmethyl)guanidine has a molecular weight of 171.24 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-2-ylmethyl)guanidine is sourced from PubChem (CID 61432484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).