1-(2,2-dihydroxyethyl)-1-propylguanidine

C6H15N3O2 — CID 20660156

IUPAC1-(2,2-dihydroxyethyl)-1-propylguanidine
SMILES[H]/N=C(\N)N(CCC)CC(O)O
InChIInChI=1S/C6H15N3O2/c1-2-3-9(6(7)8)4-5(10)11/h5,10-11H,2-4H2,1H3,(H3,7,8)
InChIKeyKLHSENNRAGWLOE-UHFFFAOYSA-N
MW161.21 g/mol
LogP-1.10
Rot. Bonds4

About 1-(2,2-dihydroxyethyl)-1-propylguanidine

1-(2,2-dihydroxyethyl)-1-propylguanidine (PubChem CID 20660156) has the molecular formula C6H15N3O2 and a molecular weight of 161.21 g/mol. Its IUPAC name is 1-(2,2-dihydroxyethyl)-1-propylguanidine.

Molecular Properties

Compound Name1-(2,2-dihydroxyethyl)-1-propylguanidine
PubChem CID20660156
Molecular FormulaC6H15N3O2
Molecular Weight161.21 g/mol
Exact Mass161.12
IUPAC Name1-(2,2-dihydroxyethyl)-1-propylguanidine
SMILES[H]/N=C(\N)N(CCC)CC(O)O
InChIInChI=1S/C6H15N3O2/c1-2-3-9(6(7)8)4-5(10)11/h5,10-11H,2-4H2,1H3,(H3,7,8)
InChIKeyKLHSENNRAGWLOE-UHFFFAOYSA-N
XLogP-1.10
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(2,2-dihydroxyethyl)-1-propylguanidine?
The IUPAC name of 1-(2,2-dihydroxyethyl)-1-propylguanidine (CID 20660156) is 1-(2,2-dihydroxyethyl)-1-propylguanidine.
What is the SMILES notation for 1-(2,2-dihydroxyethyl)-1-propylguanidine?
The canonical SMILES for 1-(2,2-dihydroxyethyl)-1-propylguanidine is [H]/N=C(\N)N(CCC)CC(O)O.
What is the InChIKey of 1-(2,2-dihydroxyethyl)-1-propylguanidine?
The InChIKey is KLHSENNRAGWLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3O2/c1-2-3-9(6(7)8)4-5(10)11/h5,10-11H,2-4H2,1H3,(H3,7,8).
What are the key properties of 1-(2,2-dihydroxyethyl)-1-propylguanidine?
1-(2,2-dihydroxyethyl)-1-propylguanidine has a molecular weight of 161.21 g/mol, XLogP of -1.10, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dihydroxyethyl)-1-propylguanidine is sourced from PubChem (CID 20660156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).