3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine

C13H14BrNS — CID 166941290

IUPAC3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine
SMILESC=C(c1ccc2ccsc2c1)C(CBr)NC
InChIInChI=1S/C13H14BrNS/c1-9(12(8-14)15-2)11-4-3-10-5-6-16-13(10)7-11/h3-7,12,15H,1,8H2,2H3
InChIKeyJZXNLSNFLFHPKE-UHFFFAOYSA-N
MW296.23 g/mol
LogP3.90
Rot. Bonds4

About 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine

3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine (PubChem CID 166941290) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine.

Molecular Properties

Compound Name3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine
PubChem CID166941290
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC Name3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine
SMILESC=C(c1ccc2ccsc2c1)C(CBr)NC
InChIInChI=1S/C13H14BrNS/c1-9(12(8-14)15-2)11-4-3-10-5-6-16-13(10)7-11/h3-7,12,15H,1,8H2,2H3
InChIKeyJZXNLSNFLFHPKE-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine?
The IUPAC name of 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine (CID 166941290) is 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine.
What is the SMILES notation for 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine?
The canonical SMILES for 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine is C=C(c1ccc2ccsc2c1)C(CBr)NC.
What is the InChIKey of 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine?
The InChIKey is JZXNLSNFLFHPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c1-9(12(8-14)15-2)11-4-3-10-5-6-16-13(10)7-11/h3-7,12,15H,1,8H2,2H3.
What are the key properties of 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine?
3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine has a molecular weight of 296.23 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-6-yl)-1-bromo-N-methylbut-3-en-2-amine is sourced from PubChem (CID 166941290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).