2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine

C12H16ClNS — CID 79226851

IUPAC2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
SMILESCN(CCCl)CC1CSc2ccccc21
InChIInChI=1S/C12H16ClNS/c1-14(7-6-13)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,10H,6-9H2,1H3
InChIKeyDEHWKTZGDKOUGT-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.05
Rot. Bonds4

About 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine

2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine (PubChem CID 79226851) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
PubChem CID79226851
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
SMILESCN(CCCl)CC1CSc2ccccc21
InChIInChI=1S/C12H16ClNS/c1-14(7-6-13)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,10H,6-9H2,1H3
InChIKeyDEHWKTZGDKOUGT-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.05
H-Bond Donors ≤ 50
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 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine (CID 79226851) is 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine is CN(CCCl)CC1CSc2ccccc21.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine?
The InChIKey is DEHWKTZGDKOUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-14(7-6-13)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine?
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine has a molecular weight of 241.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine is sourced from PubChem (CID 79226851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).