1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine

C12H25N3O — CID 63707044

IUPAC1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine
SMILESCC(C)C/N=C(\N)N(C)CC1CCOCC1
InChIInChI=1S/C12H25N3O/c1-10(2)8-14-12(13)15(3)9-11-4-6-16-7-5-11/h10-11H,4-9H2,1-3H3,(H2,13,14)
InChIKeyPVECUTMAPKOHNX-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.32
Rot. Bonds4

About 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine

1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine (PubChem CID 63707044) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine
PubChem CID63707044
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine
SMILESCC(C)C/N=C(\N)N(C)CC1CCOCC1
InChIInChI=1S/C12H25N3O/c1-10(2)8-14-12(13)15(3)9-11-4-6-16-7-5-11/h10-11H,4-9H2,1-3H3,(H2,13,14)
InChIKeyPVECUTMAPKOHNX-UHFFFAOYSA-N
XLogP1.32
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.32
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-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine?
The IUPAC name of 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine (CID 63707044) is 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine.
What is the SMILES notation for 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine?
The canonical SMILES for 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine is CC(C)C/N=C(\N)N(C)CC1CCOCC1.
What is the InChIKey of 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine?
The InChIKey is PVECUTMAPKOHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-10(2)8-14-12(13)15(3)9-11-4-6-16-7-5-11/h10-11H,4-9H2,1-3H3,(H2,13,14).
What are the key properties of 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine?
1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine has a molecular weight of 227.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylpropyl)-1-(oxan-4-ylmethyl)guanidine is sourced from PubChem (CID 63707044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).