4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine

C13H15NS — CID 170495877

IUPAC4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1cc2ccccc2s1
InChIInChI=1S/C13H15NS/c1-14-9-5-4-7-12-10-11-6-2-3-8-13(11)15-12/h2-4,6-8,10,14H,5,9H2,1H3
InChIKeyQKWKTNFSHXBFSK-UHFFFAOYSA-N
MW217.34 g/mol
LogP3.52
Rot. Bonds4

About 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine

4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine (PubChem CID 170495877) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine
PubChem CID170495877
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1cc2ccccc2s1
InChIInChI=1S/C13H15NS/c1-14-9-5-4-7-12-10-11-6-2-3-8-13(11)15-12/h2-4,6-8,10,14H,5,9H2,1H3
InChIKeyQKWKTNFSHXBFSK-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
methyl 4-(1-benzothiophen-2-yl)but-3-enoate
CID 170501008
2-buta-1,3-dienyl-1-benzothiophene
CID 150239976
2-[2-(2-methylphenyl)ethenyl]-1-benzothiophene
CID 71414689
(E)-4-(1-benzofuran-2-yl)-N-methylbut-3-en-1-amine
CID 114735264
2-[(E)-2-(5-bromothiophen-2-yl)ethenyl]-1-benzothiophene
CID 14696263
3-(1-benzothiophen-2-yl)prop-2-enamide
CID 169481889
4-[2-(1-benzothiophen-2-yl)ethenyl]pyridine
CID 5160129
2-(2-nitroethenyl)-1-benzothiophene
CID 66801639
N-methyl-1-benzothiophen-2-amine
CID 18186472
3-[(E)-2-(1-benzothiophen-2-yl)ethenyl]benzaldehyde
CID 122476548
N-methyl-4-(3-trimethylsilylphenyl)but-3-en-1-amine
CID 170495970

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine (CID 170495877) is 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine is CNCCC=Cc1cc2ccccc2s1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine?
The InChIKey is QKWKTNFSHXBFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS/c1-14-9-5-4-7-12-10-11-6-2-3-8-13(11)15-12/h2-4,6-8,10,14H,5,9H2,1H3.
What are the key properties of 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine?
4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine has a molecular weight of 217.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170495877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).