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

C10H21N3O — CID 62364531

IUPAC1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N(C)C1CCOCC1
InChIInChI=1S/C10H21N3O/c1-8(2)12-10(11)13(3)9-4-6-14-7-5-9/h8-9H,4-7H2,1-3H3,(H2,11,12)
InChIKeyCMVBZOPNBMIEOV-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.82
Rot. Bonds2

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

1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine (PubChem CID 62364531) has the molecular formula C10H21N3O and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine
PubChem CID62364531
Molecular FormulaC10H21N3O
Molecular Weight199.30 g/mol
Exact Mass199.17
IUPAC Name1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)N(C)C1CCOCC1
InChIInChI=1S/C10H21N3O/c1-8(2)12-10(11)13(3)9-4-6-14-7-5-9/h8-9H,4-7H2,1-3H3,(H2,11,12)
InChIKeyCMVBZOPNBMIEOV-UHFFFAOYSA-N
XLogP0.82
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.82
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-yl)-2-propan-2-ylguanidine?
The IUPAC name of 1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine (CID 62364531) is 1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine.
What is the SMILES notation for 1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine?
The canonical SMILES for 1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine is CC(C)/N=C(\N)N(C)C1CCOCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine?
The InChIKey is CMVBZOPNBMIEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O/c1-8(2)12-10(11)13(3)9-4-6-14-7-5-9/h8-9H,4-7H2,1-3H3,(H2,11,12).
What are the key properties of 1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine?
1-methyl-1-(oxan-4-yl)-2-propan-2-ylguanidine has a molecular weight of 199.30 g/mol, XLogP of 0.82, 2 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-yl)-2-propan-2-ylguanidine is sourced from PubChem (CID 62364531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).