N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine

C15H17NS — CID 114909916

IUPACN-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NC(C)c1cc2ccccc2s1
InChIInChI=1S/C15H17NS/c1-5-15(3,4)16-11(2)14-10-12-8-6-7-9-13(12)17-14/h1,6-11,16H,2-4H3
InChIKeyXFOWHHHWAJECKP-UHFFFAOYSA-N
MW243.38 g/mol
LogP3.96
Rot. Bonds3

About N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine

N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine (PubChem CID 114909916) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine
PubChem CID114909916
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC NameN-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NC(C)c1cc2ccccc2s1
InChIInChI=1S/C15H17NS/c1-5-15(3,4)16-11(2)14-10-12-8-6-7-9-13(12)17-14/h1,6-11,16H,2-4H3
InChIKeyXFOWHHHWAJECKP-UHFFFAOYSA-N
XLogP3.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 53.96
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

1-(1-benzothiophen-2-yl)-N,2,2-trimethylpropan-1-amine
CID 115854470
1-(1-benzothiophen-2-yl)-N-methoxyethanamine
CID 114910021
2-[1-(1-benzothiophen-2-yl)ethylamino]-2-methylpentanoic acid
CID 114911111
N-[1-(1-benzothiophen-2-yl)ethyl]-2,4,6-trimethylaniline
CID 114909796
N-[1-(1-benzothiophen-2-yl)ethyl]-2,3-dichloroaniline
CID 114909675
N-[1-(1-benzothiophen-2-yl)ethyl]butan-2-amine
CID 115718240
2-[1-(1-benzothiophen-2-yl)ethylamino]-N-tert-butylpropanamide
CID 104579257
N-[1-(1-benzothiophen-2-yl)ethyl]-1-cyclopropylethanamine
CID 113250231
2-(3-methylbutan-2-yl)-1-benzothiophene
CID 147738757
1-(1-benzothiophen-2-yl)ethanamine
CID 3904659
N-[1-(1-benzothiophen-2-yl)ethyl]-1-(trifluoromethyl)cyclopropan-1-amine
CID 106210192
N-[1-(1-benzothiophen-2-yl)ethyl]prop-2-en-1-amine
CID 104579324

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine (CID 114909916) is N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NC(C)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine?
The InChIKey is XFOWHHHWAJECKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-5-15(3,4)16-11(2)14-10-12-8-6-7-9-13(12)17-14/h1,6-11,16H,2-4H3.
What are the key properties of N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine?
N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine has a molecular weight of 243.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzothiophen-2-yl)ethyl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 114909916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).