1-butyl-1,2-diethylguanidine

C9H21N3 — CID 18516527

IUPAC1-butyl-1,2-diethylguanidine
SMILESCCCCN(CC)/C(N)=N/CC
InChIInChI=1S/C9H21N3/c1-4-7-8-12(6-3)9(10)11-5-2/h4-8H2,1-3H3,(H2,10,11)
InChIKeyUWPODTADLYUNET-UHFFFAOYSA-N
MW171.29 g/mol
LogP1.44
Rot. Bonds5

About 1-butyl-1,2-diethylguanidine

1-butyl-1,2-diethylguanidine (PubChem CID 18516527) has the molecular formula C9H21N3 and a molecular weight of 171.29 g/mol. Its IUPAC name is 1-butyl-1,2-diethylguanidine.

Molecular Properties

Compound Name1-butyl-1,2-diethylguanidine
PubChem CID18516527
Molecular FormulaC9H21N3
Molecular Weight171.29 g/mol
Exact Mass171.17
IUPAC Name1-butyl-1,2-diethylguanidine
SMILESCCCCN(CC)/C(N)=N/CC
InChIInChI=1S/C9H21N3/c1-4-7-8-12(6-3)9(10)11-5-2/h4-8H2,1-3H3,(H2,10,11)
InChIKeyUWPODTADLYUNET-UHFFFAOYSA-N
XLogP1.44
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-butyl-1,2-diethylguanidine?
The IUPAC name of 1-butyl-1,2-diethylguanidine (CID 18516527) is 1-butyl-1,2-diethylguanidine.
What is the SMILES notation for 1-butyl-1,2-diethylguanidine?
The canonical SMILES for 1-butyl-1,2-diethylguanidine is CCCCN(CC)/C(N)=N/CC.
What is the InChIKey of 1-butyl-1,2-diethylguanidine?
The InChIKey is UWPODTADLYUNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3/c1-4-7-8-12(6-3)9(10)11-5-2/h4-8H2,1-3H3,(H2,10,11).
What are the key properties of 1-butyl-1,2-diethylguanidine?
1-butyl-1,2-diethylguanidine has a molecular weight of 171.29 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-diethylguanidine is sourced from PubChem (CID 18516527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).