1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine

C8H17N3O2 — CID 78929494

IUPAC1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCC1(O)CCOCC1
InChIInChI=1S/C8H17N3O2/c1-10-7(9)11-6-8(12)2-4-13-5-3-8/h12H,2-6H2,1H3,(H3,9,10,11)
InChIKeyORNIISBBLMAWTB-UHFFFAOYSA-N
MW187.24 g/mol
LogP-0.94
Rot. Bonds2

About 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine

1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine (PubChem CID 78929494) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine
PubChem CID78929494
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCC1(O)CCOCC1
InChIInChI=1S/C8H17N3O2/c1-10-7(9)11-6-8(12)2-4-13-5-3-8/h12H,2-6H2,1H3,(H3,9,10,11)
InChIKeyORNIISBBLMAWTB-UHFFFAOYSA-N
XLogP-0.94
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 5-0.94
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-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine (CID 78929494) is 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine is C/N=C(\N)NCC1(O)CCOCC1.
What is the InChIKey of 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine?
The InChIKey is ORNIISBBLMAWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-10-7(9)11-6-8(12)2-4-13-5-3-8/h12H,2-6H2,1H3,(H3,9,10,11).
What are the key properties of 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine?
1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine has a molecular weight of 187.24 g/mol, XLogP of -0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyoxan-4-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 78929494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).