2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine

C9H20N4 — CID 134372361

IUPAC2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine
SMILESCC/C=C(/N=C(N)N)NCC(C)C
InChIInChI=1S/C9H20N4/c1-4-5-8(13-9(10)11)12-6-7(2)3/h5,7,12H,4,6H2,1-3H3,(H4,10,11,13)/b8-5+
InChIKeyCZNJTQWTFPBAEX-VMPITWQZSA-N
MW184.29 g/mol
LogP0.76
Rot. Bonds5

About 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine

2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine (PubChem CID 134372361) has the molecular formula C9H20N4 and a molecular weight of 184.29 g/mol. Its IUPAC name is 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine.

Molecular Properties

Compound Name2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine
PubChem CID134372361
Molecular FormulaC9H20N4
Molecular Weight184.29 g/mol
Exact Mass184.17
IUPAC Name2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine
SMILESCC/C=C(/N=C(N)N)NCC(C)C
InChIInChI=1S/C9H20N4/c1-4-5-8(13-9(10)11)12-6-7(2)3/h5,7,12H,4,6H2,1-3H3,(H4,10,11,13)/b8-5+
InChIKeyCZNJTQWTFPBAEX-VMPITWQZSA-N
XLogP0.76
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.29
LogP ≤ 50.76
H-Bond Donors ≤ 53
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 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine?
The IUPAC name of 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine (CID 134372361) is 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine.
What is the SMILES notation for 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine?
The canonical SMILES for 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine is CC/C=C(/N=C(N)N)NCC(C)C.
What is the InChIKey of 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine?
The InChIKey is CZNJTQWTFPBAEX-VMPITWQZSA-N. The full InChI is InChI=1S/C9H20N4/c1-4-5-8(13-9(10)11)12-6-7(2)3/h5,7,12H,4,6H2,1-3H3,(H4,10,11,13)/b8-5+.
What are the key properties of 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine?
2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine has a molecular weight of 184.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(2-methylpropylamino)but-1-enyl]guanidine is sourced from PubChem (CID 134372361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).