2-[(E)-2-methylbut-1-enyl]guanidine

C6H13N3 — CID 155247159

IUPAC2-[(E)-2-methylbut-1-enyl]guanidine
SMILESCC/C(C)=C/N=C(N)N
InChIInChI=1S/C6H13N3/c1-3-5(2)4-9-6(7)8/h4H,3H2,1-2H3,(H4,7,8,9)/b5-4+
InChIKeyNNENRPWFCZRQLO-SNAWJCMRSA-N
MW127.19 g/mol
LogP0.57
Rot. Bonds2

About 2-[(E)-2-methylbut-1-enyl]guanidine

2-[(E)-2-methylbut-1-enyl]guanidine (PubChem CID 155247159) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-[(E)-2-methylbut-1-enyl]guanidine.

Molecular Properties

Compound Name2-[(E)-2-methylbut-1-enyl]guanidine
PubChem CID155247159
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name2-[(E)-2-methylbut-1-enyl]guanidine
SMILESCC/C(C)=C/N=C(N)N
InChIInChI=1S/C6H13N3/c1-3-5(2)4-9-6(7)8/h4H,3H2,1-2H3,(H4,7,8,9)/b5-4+
InChIKeyNNENRPWFCZRQLO-SNAWJCMRSA-N
XLogP0.57
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.57
H-Bond Donors ≤ 52
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 2-[(E)-2-methylbut-1-enyl]guanidine?
The IUPAC name of 2-[(E)-2-methylbut-1-enyl]guanidine (CID 155247159) is 2-[(E)-2-methylbut-1-enyl]guanidine.
What is the SMILES notation for 2-[(E)-2-methylbut-1-enyl]guanidine?
The canonical SMILES for 2-[(E)-2-methylbut-1-enyl]guanidine is CC/C(C)=C/N=C(N)N.
What is the InChIKey of 2-[(E)-2-methylbut-1-enyl]guanidine?
The InChIKey is NNENRPWFCZRQLO-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H13N3/c1-3-5(2)4-9-6(7)8/h4H,3H2,1-2H3,(H4,7,8,9)/b5-4+.
What are the key properties of 2-[(E)-2-methylbut-1-enyl]guanidine?
2-[(E)-2-methylbut-1-enyl]guanidine has a molecular weight of 127.19 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methylbut-1-enyl]guanidine is sourced from PubChem (CID 155247159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).