1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine

C12H18ClNO — CID 106692487

IUPAC1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1ccc(Cl)o1
InChIInChI=1S/C12H18ClNO/c1-4-7-14-10(8-9(2)3)11-5-6-12(13)15-11/h5-6,8,10,14H,4,7H2,1-3H3
InChIKeyWCUFEZBNVCEERG-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.94
Rot. Bonds5

About 1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine

1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine (PubChem CID 106692487) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine
PubChem CID106692487
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine
SMILESCCCNC(C=C(C)C)c1ccc(Cl)o1
InChIInChI=1S/C12H18ClNO/c1-4-7-14-10(8-9(2)3)11-5-6-12(13)15-11/h5-6,8,10,14H,4,7H2,1-3H3
InChIKeyWCUFEZBNVCEERG-UHFFFAOYSA-N
XLogP3.94
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.94
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-methyl-N-propylbut-2-en-1-amine?
The IUPAC name of 1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine (CID 106692487) is 1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine.
What is the SMILES notation for 1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The canonical SMILES for 1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine is CCCNC(C=C(C)C)c1ccc(Cl)o1.
What is the InChIKey of 1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
The InChIKey is WCUFEZBNVCEERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-4-7-14-10(8-9(2)3)11-5-6-12(13)15-11/h5-6,8,10,14H,4,7H2,1-3H3.
What are the key properties of 1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine?
1-(5-chlorofuran-2-yl)-3-methyl-N-propylbut-2-en-1-amine has a molecular weight of 227.73 g/mol, XLogP of 3.94, 5 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-methyl-N-propylbut-2-en-1-amine is sourced from PubChem (CID 106692487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).