1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine

C7H16N4O2 — CID 104882047

IUPAC1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NN)NCC1COCCO1
InChIInChI=1S/C7H16N4O2/c1-9-7(11-8)10-4-6-5-12-2-3-13-6/h6H,2-5,8H2,1H3,(H2,9,10,11)
InChIKeyRNYQCDFTWNEURO-UHFFFAOYSA-N
MW188.23 g/mol
LogP-1.56
Rot. Bonds2

About 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine

1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine (PubChem CID 104882047) has the molecular formula C7H16N4O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
PubChem CID104882047
Molecular FormulaC7H16N4O2
Molecular Weight188.23 g/mol
Exact Mass188.13
IUPAC Name1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NN)NCC1COCCO1
InChIInChI=1S/C7H16N4O2/c1-9-7(11-8)10-4-6-5-12-2-3-13-6/h6H,2-5,8H2,1H3,(H2,9,10,11)
InChIKeyRNYQCDFTWNEURO-UHFFFAOYSA-N
XLogP-1.56
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 5-1.56
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-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine (CID 104882047) is 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine is C/N=C(\NN)NCC1COCCO1.
What is the InChIKey of 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine?
The InChIKey is RNYQCDFTWNEURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O2/c1-9-7(11-8)10-4-6-5-12-2-3-13-6/h6H,2-5,8H2,1H3,(H2,9,10,11).
What are the key properties of 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine?
1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine has a molecular weight of 188.23 g/mol, XLogP of -1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1,4-dioxan-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 104882047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).