3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine

C13H12ClNS — CID 76996796

IUPAC3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine
SMILESNCC=Cc1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClNS/c14-11-5-3-10(4-6-11)13-8-7-12(16-13)2-1-9-15/h1-8H,9,15H2
InChIKeyJDFQCYJMZSWLIH-UHFFFAOYSA-N
MW249.77 g/mol
LogP4.04
Rot. Bonds3

About 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine

3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine (PubChem CID 76996796) has the molecular formula C13H12ClNS and a molecular weight of 249.77 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine
PubChem CID76996796
Molecular FormulaC13H12ClNS
Molecular Weight249.77 g/mol
Exact Mass249.04
IUPAC Name3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine
SMILESNCC=Cc1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C13H12ClNS/c14-11-5-3-10(4-6-11)13-8-7-12(16-13)2-1-9-15/h1-8H,9,15H2
InChIKeyJDFQCYJMZSWLIH-UHFFFAOYSA-N
XLogP4.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.77
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine?
The IUPAC name of 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine (CID 76996796) is 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine.
What is the SMILES notation for 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine?
The canonical SMILES for 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine is NCC=Cc1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine?
The InChIKey is JDFQCYJMZSWLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNS/c14-11-5-3-10(4-6-11)13-8-7-12(16-13)2-1-9-15/h1-8H,9,15H2.
What are the key properties of 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine?
3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine has a molecular weight of 249.77 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)thiophen-2-yl]prop-2-en-1-amine is sourced from PubChem (CID 76996796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).