bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine

C21H19NS — CID 87566886

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine
SMILESC#CC(NC(C)c1ccccc1)c1cccs1.c1cc2ccc1-2
InChIInChI=1S/C15H15NS.C6H4/c1-3-14(15-10-7-11-17-15)16-12(2)13-8-5-4-6-9-13;1-2-6-4-3-5(1)6/h1,4-12,14,16H,2H3;1-4H
InChIKeyCOHNEAFNSKAKPY-UHFFFAOYSA-N
MW317.46 g/mol
LogP5.44
Rot. Bonds4

About bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine

bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine (PubChem CID 87566886) has the molecular formula C21H19NS and a molecular weight of 317.46 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine
PubChem CID87566886
Molecular FormulaC21H19NS
Molecular Weight317.46 g/mol
Exact Mass317.12
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine
SMILESC#CC(NC(C)c1ccccc1)c1cccs1.c1cc2ccc1-2
InChIInChI=1S/C15H15NS.C6H4/c1-3-14(15-10-7-11-17-15)16-12(2)13-8-5-4-6-9-13;1-2-6-4-3-5(1)6/h1,4-12,14,16H,2H3;1-4H
InChIKeyCOHNEAFNSKAKPY-UHFFFAOYSA-N
XLogP5.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-thiophen-2-ylprop-2-ynylhydrazine
CID 105193613
2-methyl-1-phenyl-N-[(1R)-1-thiophen-2-ylethyl]propan-1-amine
CID 81398198
1-phenyl-N-[(1S)-1-thiophen-2-ylethyl]propan-1-amine
CID 81398812
1-pyridin-4-yl-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81398579
(1S)-N-[phenyl(pyridin-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 81388446
1-phenyl-N-[(1S)-1-thiophen-2-ylethyl]butan-1-amine
CID 81399284
(2R)-2-phenyl-2-(1-thiophen-2-ylethylamino)ethanol
CID 103788696
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
(1S)-1-(4-bromophenyl)-N-(dithiophen-2-ylmethyl)ethanamine
CID 81356826
2-methyl-1-(1-phenylethyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110949367
(S)-phenyl(thiophen-2-yl)methanamine
CID 7129073
(1S)-N-methyl-1-phenylprop-2-yn-1-amine
CID 142199409

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine (CID 87566886) is bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine is C#CC(NC(C)c1ccccc1)c1cccs1.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine?
The InChIKey is COHNEAFNSKAKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NS.C6H4/c1-3-14(15-10-7-11-17-15)16-12(2)13-8-5-4-6-9-13;1-2-6-4-3-5(1)6/h1,4-12,14,16H,2H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine?
bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine has a molecular weight of 317.46 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;N-(1-phenylethyl)-1-thiophen-2-ylprop-2-yn-1-amine is sourced from PubChem (CID 87566886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).