1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine

C7H16N4O2 — CID 104762296

IUPAC1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
SMILESCOC1(C/N=C(\N)NN)CCOC1
InChIInChI=1S/C7H16N4O2/c1-12-7(2-3-13-5-7)4-10-6(8)11-9/h2-5,9H2,1H3,(H3,8,10,11)
InChIKeyKITJHXFXSKBXRR-UHFFFAOYSA-N
MW188.23 g/mol
LogP-1.43
Rot. Bonds3

About 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine

1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine (PubChem CID 104762296) has the molecular formula C7H16N4O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
PubChem CID104762296
Molecular FormulaC7H16N4O2
Molecular Weight188.23 g/mol
Exact Mass188.13
IUPAC Name1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine
SMILESCOC1(C/N=C(\N)NN)CCOC1
InChIInChI=1S/C7H16N4O2/c1-12-7(2-3-13-5-7)4-10-6(8)11-9/h2-5,9H2,1H3,(H3,8,10,11)
InChIKeyKITJHXFXSKBXRR-UHFFFAOYSA-N
XLogP-1.43
TPSA94.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine (CID 104762296) is 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine is COC1(C/N=C(\N)NN)CCOC1.
What is the InChIKey of 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine?
The InChIKey is KITJHXFXSKBXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O2/c1-12-7(2-3-13-5-7)4-10-6(8)11-9/h2-5,9H2,1H3,(H3,8,10,11).
What are the key properties of 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine?
1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine has a molecular weight of 188.23 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(3-methoxyoxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 104762296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).