1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine

C11H23N3O — CID 63706880

IUPAC1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N(C)CC1CCOCC1
InChIInChI=1S/C11H23N3O/c1-9(2)13-11(12)14(3)8-10-4-6-15-7-5-10/h9-10H,4-8H2,1-3H3,(H2,12,13)
InChIKeyMHRCMODTGQVERK-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.07
Rot. Bonds3

About 1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine

1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine (PubChem CID 63706880) 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-propan-2-ylguanidine.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine
PubChem CID63706880
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N(C)CC1CCOCC1
InChIInChI=1S/C11H23N3O/c1-9(2)13-11(12)14(3)8-10-4-6-15-7-5-10/h9-10H,4-8H2,1-3H3,(H2,12,13)
InChIKeyMHRCMODTGQVERK-UHFFFAOYSA-N
XLogP1.07
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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-propan-2-ylguanidine?
The IUPAC name of 1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine (CID 63706880) is 1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine.
What is the SMILES notation for 1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine?
The canonical SMILES for 1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine is CC(C)/N=C(\N)N(C)CC1CCOCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine?
The InChIKey is MHRCMODTGQVERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-9(2)13-11(12)14(3)8-10-4-6-15-7-5-10/h9-10H,4-8H2,1-3H3,(H2,12,13).
What are the key properties of 1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine?
1-methyl-1-(oxan-4-ylmethyl)-2-propan-2-ylguanidine has a molecular weight of 213.32 g/mol, XLogP of 1.07, 3 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-propan-2-ylguanidine is sourced from PubChem (CID 63706880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).