1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine

C9H12ClNO — CID 106692484

IUPAC1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(Cl)o1
InChIInChI=1S/C9H12ClNO/c1-6(2)5-7(11)8-3-4-9(10)12-8/h3-5,7H,11H2,1-2H3
InChIKeyCLKGGVFVMUQLJX-UHFFFAOYSA-N
MW185.65 g/mol
LogP2.90
Rot. Bonds2

About 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine

1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine (PubChem CID 106692484) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine
PubChem CID106692484
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1ccc(Cl)o1
InChIInChI=1S/C9H12ClNO/c1-6(2)5-7(11)8-3-4-9(10)12-8/h3-5,7H,11H2,1-2H3
InChIKeyCLKGGVFVMUQLJX-UHFFFAOYSA-N
XLogP2.90
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine (CID 106692484) is 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine is CC(C)=CC(N)c1ccc(Cl)o1.
What is the InChIKey of 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine?
The InChIKey is CLKGGVFVMUQLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-6(2)5-7(11)8-3-4-9(10)12-8/h3-5,7H,11H2,1-2H3.
What are the key properties of 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine?
1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine has a molecular weight of 185.65 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorofuran-2-yl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106692484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).