1-(2-cyanopropyl)-1-ethyl-2-methylguanidine

C8H16N4 — CID 62361000

IUPAC1-(2-cyanopropyl)-1-ethyl-2-methylguanidine
SMILESCCN(CC(C)C#N)/C(N)=N/C
InChIInChI=1S/C8H16N4/c1-4-12(8(10)11-3)6-7(2)5-9/h7H,4,6H2,1-3H3,(H2,10,11)
InChIKeyBXQPPVOXURAGSD-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.41
Rot. Bonds3

About 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine

1-(2-cyanopropyl)-1-ethyl-2-methylguanidine (PubChem CID 62361000) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine.

Molecular Properties

Compound Name1-(2-cyanopropyl)-1-ethyl-2-methylguanidine
PubChem CID62361000
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name1-(2-cyanopropyl)-1-ethyl-2-methylguanidine
SMILESCCN(CC(C)C#N)/C(N)=N/C
InChIInChI=1S/C8H16N4/c1-4-12(8(10)11-3)6-7(2)5-9/h7H,4,6H2,1-3H3,(H2,10,11)
InChIKeyBXQPPVOXURAGSD-UHFFFAOYSA-N
XLogP0.41
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-cyanopropyl)-1-ethyl-2-methylguanidine?
The IUPAC name of 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine (CID 62361000) is 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine.
What is the SMILES notation for 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine?
The canonical SMILES for 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine is CCN(CC(C)C#N)/C(N)=N/C.
What is the InChIKey of 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine?
The InChIKey is BXQPPVOXURAGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-4-12(8(10)11-3)6-7(2)5-9/h7H,4,6H2,1-3H3,(H2,10,11).
What are the key properties of 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine?
1-(2-cyanopropyl)-1-ethyl-2-methylguanidine has a molecular weight of 168.24 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanopropyl)-1-ethyl-2-methylguanidine is sourced from PubChem (CID 62361000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).