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

C15H17NS — CID 114415554

IUPACN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1sc2ccccc2c1C
InChIInChI=1S/C15H17NS/c1-5-10(2)16-12(4)15-11(3)13-8-6-7-9-14(13)17-15/h1,6-10,12,16H,2-4H3
InChIKeyVCXXGZRNTQDDQT-UHFFFAOYSA-N
MW243.38 g/mol
LogP3.88
Rot. Bonds3

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

N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine (PubChem CID 114415554) has the molecular formula C15H17NS and a molecular weight of 243.38 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine
PubChem CID114415554
Molecular FormulaC15H17NS
Molecular Weight243.38 g/mol
Exact Mass243.11
IUPAC NameN-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1sc2ccccc2c1C
InChIInChI=1S/C15H17NS/c1-5-10(2)16-12(4)15-11(3)13-8-6-7-9-14(13)17-15/h1,6-10,12,16H,2-4H3
InChIKeyVCXXGZRNTQDDQT-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]pent-4-yn-2-amine
CID 113477222
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hex-1-yn-3-amine
CID 106226743
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-2-ylethanamine
CID 81392899
3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]butan-1-amine
CID 43760500
4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol
CID 43790401
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]cyclobutanamine
CID 62415142
1-(3-methyl-1-benzothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
CID 82712085
(1S)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-pyridin-3-ylethanamine
CID 81391934
1-(3-methyl-1-benzothiophen-2-yl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]ethanamine
CID 106282077
3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol
CID 43770603

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine?
The IUPAC name of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine (CID 114415554) is N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine is C#CC(C)NC(C)c1sc2ccccc2c1C.
What is the InChIKey of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine?
The InChIKey is VCXXGZRNTQDDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-5-10(2)16-12(4)15-11(3)13-8-6-7-9-14(13)17-15/h1,6-10,12,16H,2-4H3.
What are the key properties of N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine?
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine has a molecular weight of 243.38 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine is sourced from PubChem (CID 114415554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).