3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine

C12H16ClNS — CID 168764149

IUPAC3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine
SMILESCNCC(CCl)c1ccc2c(c1)CCS2
InChIInChI=1S/C12H16ClNS/c1-14-8-11(7-13)9-2-3-12-10(6-9)4-5-15-12/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyRAECZOFWLIGVAQ-UHFFFAOYSA-N
MW241.79 g/mol
LogP2.88
Rot. Bonds4

About 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine

3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine (PubChem CID 168764149) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine
PubChem CID168764149
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine
SMILESCNCC(CCl)c1ccc2c(c1)CCS2
InChIInChI=1S/C12H16ClNS/c1-14-8-11(7-13)9-2-3-12-10(6-9)4-5-15-12/h2-3,6,11,14H,4-5,7-8H2,1H3
InChIKeyRAECZOFWLIGVAQ-UHFFFAOYSA-N
XLogP2.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 52.88
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-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine?
The IUPAC name of 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine (CID 168764149) is 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine?
The canonical SMILES for 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine is CNCC(CCl)c1ccc2c(c1)CCS2.
What is the InChIKey of 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine?
The InChIKey is RAECZOFWLIGVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-14-8-11(7-13)9-2-3-12-10(6-9)4-5-15-12/h2-3,6,11,14H,4-5,7-8H2,1H3.
What are the key properties of 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine?
3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine has a molecular weight of 241.79 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine is sourced from PubChem (CID 168764149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).