3-ethynyl-N-(1-thiophen-2-ylethyl)aniline

C14H13NS — CID 43189637

IUPAC3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
SMILESC#Cc1cccc(NC(C)c2cccs2)c1
InChIInChI=1S/C14H13NS/c1-3-12-6-4-7-13(10-12)15-11(2)14-8-5-9-16-14/h1,4-11,15H,2H3
InChIKeyMGUAWKGJRSZVGI-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.90
Rot. Bonds3

About 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline

3-ethynyl-N-(1-thiophen-2-ylethyl)aniline (PubChem CID 43189637) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
PubChem CID43189637
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Name3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
SMILESC#Cc1cccc(NC(C)c2cccs2)c1
InChIInChI=1S/C14H13NS/c1-3-12-6-4-7-13(10-12)15-11(2)14-8-5-9-16-14/h1,4-11,15H,2H3
InChIKeyMGUAWKGJRSZVGI-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline
CID 61334720
N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline
CID 43755560
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
CID 114082603
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 43762497
N-(1-thiophen-2-ylethyl)-3-(1,2,4-triazol-4-yl)aniline
CID 43692000
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline
CID 43200554
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
N-methyl-3-(1-thiophen-2-ylethylamino)benzamide
CID 43202793
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-ethynylaniline
CID 82961346
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline?
The IUPAC name of 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline (CID 43189637) is 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline?
The canonical SMILES for 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline is C#Cc1cccc(NC(C)c2cccs2)c1.
What is the InChIKey of 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline?
The InChIKey is MGUAWKGJRSZVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS/c1-3-12-6-4-7-13(10-12)15-11(2)14-8-5-9-16-14/h1,4-11,15H,2H3.
What are the key properties of 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline?
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline has a molecular weight of 227.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(1-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 43189637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).