1,2-dimethyl-1-(oxan-4-yl)guanidine

C8H17N3O — CID 62360995

IUPAC1,2-dimethyl-1-(oxan-4-yl)guanidine
SMILESC/N=C(\N)N(C)C1CCOCC1
InChIInChI=1S/C8H17N3O/c1-10-8(9)11(2)7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyPZFHZCHSLXMNLH-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.04
Rot. Bonds1

About 1,2-dimethyl-1-(oxan-4-yl)guanidine

1,2-dimethyl-1-(oxan-4-yl)guanidine (PubChem CID 62360995) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxan-4-yl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxan-4-yl)guanidine
PubChem CID62360995
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name1,2-dimethyl-1-(oxan-4-yl)guanidine
SMILESC/N=C(\N)N(C)C1CCOCC1
InChIInChI=1S/C8H17N3O/c1-10-8(9)11(2)7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyPZFHZCHSLXMNLH-UHFFFAOYSA-N
XLogP0.04
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.04
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 1,2-dimethyl-1-(oxan-4-yl)guanidine?
The IUPAC name of 1,2-dimethyl-1-(oxan-4-yl)guanidine (CID 62360995) is 1,2-dimethyl-1-(oxan-4-yl)guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(oxan-4-yl)guanidine?
The canonical SMILES for 1,2-dimethyl-1-(oxan-4-yl)guanidine is C/N=C(\N)N(C)C1CCOCC1.
What is the InChIKey of 1,2-dimethyl-1-(oxan-4-yl)guanidine?
The InChIKey is PZFHZCHSLXMNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-10-8(9)11(2)7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H2,9,10).
What are the key properties of 1,2-dimethyl-1-(oxan-4-yl)guanidine?
1,2-dimethyl-1-(oxan-4-yl)guanidine has a molecular weight of 171.24 g/mol, XLogP of 0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxan-4-yl)guanidine is sourced from PubChem (CID 62360995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).