3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C20H21NOS — CID 46988663

IUPAC3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCCCN(CC#Cc1ccccc1)Cc1cc(C#CCO)cs1
InChIInChI=1S/C20H21NOS/c1-2-12-21(13-6-10-18-8-4-3-5-9-18)16-20-15-19(17-23-20)11-7-14-22/h3-5,8-9,15,17,22H,2,12-14,16H2,1H3
InChIKeyXXELICFISCDYIY-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.36
Rot. Bonds5

About 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 46988663) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID46988663
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESCCCN(CC#Cc1ccccc1)Cc1cc(C#CCO)cs1
InChIInChI=1S/C20H21NOS/c1-2-12-21(13-6-10-18-8-4-3-5-9-18)16-20-15-19(17-23-20)11-7-14-22/h3-5,8-9,15,17,22H,2,12-14,16H2,1H3
InChIKeyXXELICFISCDYIY-UHFFFAOYSA-N
XLogP3.36
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethanol, 2-(N-((benzo(b)thien-3-yl)methyl)-N-ethylamino)-, hydrochloride
CID 202059
2-{1-Benzyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl}ethanol
CID 16191077
2-[4-(4-Ethynylbenzyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 16189900
4-(5-{[4-Benzyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 16191200
1-(4-fluorophenyl)-N-methyl-N-(thiophen-3-ylmethyl)methanamine
CID 94897962
4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenyl)-3-butyn-1-ol
CID 16187846
2-[1-Benzyl-4-(2-thienylmethyl)-2-piperazinyl]ethanol
CID 16192245
4-(4-{[3-(2-Hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol
CID 16192418
N-(tert-butylperoxymethyl)-1-phenyl-N-(thiophen-2-ylmethyl)methanamine
CID 44312355
N,N-Diethyl-2-phenyl-1-(thiophen-2-yl)ethan-1-amine--hydrogen chloride (1/1)
CID 3061993
2-Thenylamine, alpha-benzyl-N,N-dimethyl-, hydrochloride
CID 3065791
2-[2-Hydroxyethyl-(2-phenyl-2-thiophen-2-ylethyl)amino]ethanol
CID 13822823

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 46988663) is 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is CCCN(CC#Cc1ccccc1)Cc1cc(C#CCO)cs1.
What is the InChIKey of 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is XXELICFISCDYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-2-12-21(13-6-10-18-8-4-3-5-9-18)16-20-15-19(17-23-20)11-7-14-22/h3-5,8-9,15,17,22H,2,12-14,16H2,1H3.
What are the key properties of 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 323.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-phenylprop-2-ynyl(propyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 46988663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).