1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine

C11H23N3O2 — CID 107265933

IUPAC1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
SMILESCC1OCCC1(O)C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-8-11(15,5-6-16-8)7-13-9(12)14-10(2,3)4/h8,15H,5-7H2,1-4H3,(H3,12,13,14)
InChIKeyOSAJNZZHBKRFJI-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.23
Rot. Bonds2

About 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine

1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine (PubChem CID 107265933) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
PubChem CID107265933
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine
SMILESCC1OCCC1(O)C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-8-11(15,5-6-16-8)7-13-9(12)14-10(2,3)4/h8,15H,5-7H2,1-4H3,(H3,12,13,14)
InChIKeyOSAJNZZHBKRFJI-UHFFFAOYSA-N
XLogP0.23
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine (CID 107265933) is 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine is CC1OCCC1(O)C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine?
The InChIKey is OSAJNZZHBKRFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-8-11(15,5-6-16-8)7-13-9(12)14-10(2,3)4/h8,15H,5-7H2,1-4H3,(H3,12,13,14).
What are the key properties of 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine?
1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine has a molecular weight of 229.32 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(3-hydroxy-2-methyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 107265933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).