N'-(3-methylbut-2-enyl)methanimidamide

C6H12N2 — CID 22503876

IUPACN'-(3-methylbut-2-enyl)methanimidamide
SMILESCC(C)=CC/N=C/N
InChIInChI=1S/C6H12N2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3,(H2,7,8)
InChIKeyPNRHXCRBWZTVDJ-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.94
Rot. Bonds2

About N'-(3-methylbut-2-enyl)methanimidamide

N'-(3-methylbut-2-enyl)methanimidamide (PubChem CID 22503876) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is N'-(3-methylbut-2-enyl)methanimidamide.

Molecular Properties

Compound NameN'-(3-methylbut-2-enyl)methanimidamide
PubChem CID22503876
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC NameN'-(3-methylbut-2-enyl)methanimidamide
SMILESCC(C)=CC/N=C/N
InChIInChI=1S/C6H12N2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3,(H2,7,8)
InChIKeyPNRHXCRBWZTVDJ-UHFFFAOYSA-N
XLogP0.94
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.94
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-methylbut-2-enyl)methanimidamide?
The IUPAC name of N'-(3-methylbut-2-enyl)methanimidamide (CID 22503876) is N'-(3-methylbut-2-enyl)methanimidamide.
What is the SMILES notation for N'-(3-methylbut-2-enyl)methanimidamide?
The canonical SMILES for N'-(3-methylbut-2-enyl)methanimidamide is CC(C)=CC/N=C/N.
What is the InChIKey of N'-(3-methylbut-2-enyl)methanimidamide?
The InChIKey is PNRHXCRBWZTVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-6(2)3-4-8-5-7/h3,5H,4H2,1-2H3,(H2,7,8).
What are the key properties of N'-(3-methylbut-2-enyl)methanimidamide?
N'-(3-methylbut-2-enyl)methanimidamide has a molecular weight of 112.18 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methylbut-2-enyl)methanimidamide is sourced from PubChem (CID 22503876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).