2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol

C12H17NOS — CID 106229852

IUPAC2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol
SMILESC#CC(CCC)NCC(O)c1cccs1
InChIInChI=1S/C12H17NOS/c1-3-6-10(4-2)13-9-11(14)12-7-5-8-15-12/h2,5,7-8,10-11,13-14H,3,6,9H2,1H3
InChIKeyNHHXIFRJXOFUGQ-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.17
Rot. Bonds6

About 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol

2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol (PubChem CID 106229852) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol
PubChem CID106229852
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol
SMILESC#CC(CCC)NCC(O)c1cccs1
InChIInChI=1S/C12H17NOS/c1-3-6-10(4-2)13-9-11(14)12-7-5-8-15-12/h2,5,7-8,10-11,13-14H,3,6,9H2,1H3
InChIKeyNHHXIFRJXOFUGQ-UHFFFAOYSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-2-(hex-1-yn-3-ylamino)ethanol
CID 114161254
1-(furan-2-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229854
(1R)-2-(propylamino)-1-thiophen-2-ylethanol
CID 39237770
2-(methylamino)-1-thiophen-2-ylethanol
CID 22498745
2-(hex-1-yn-3-ylamino)-1-(4-methylsulfonylphenyl)ethanol
CID 106230076
2-[(2-hydroxy-2-thiophen-2-ylethyl)amino]propane-1,3-diol
CID 65314705
N-[(5-chlorothiophen-2-yl)-thiophen-2-ylmethyl]hex-1-yn-3-amine
CID 106226083
2-(2-ethylbutylamino)-1-thiophen-2-ylethanol
CID 115756931
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229715
N-(2-methylpropyl)hex-1-yn-3-amine
CID 107234224
2-[(4-ethylphenyl)methylamino]-1-thiophen-2-ylethanol
CID 113239709
2-ethyl-2-[[(2-hydroxy-2-thiophen-2-ylethyl)amino]methyl]butan-1-ol
CID 114164876

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol (CID 106229852) is 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol is C#CC(CCC)NCC(O)c1cccs1.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol?
The InChIKey is NHHXIFRJXOFUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-3-6-10(4-2)13-9-11(14)12-7-5-8-15-12/h2,5,7-8,10-11,13-14H,3,6,9H2,1H3.
What are the key properties of 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol?
2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol has a molecular weight of 223.34 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-1-thiophen-2-ylethanol is sourced from PubChem (CID 106229852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).