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

C12H14ClNS — CID 168763965

IUPAC1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine
SMILESCNC(C)C(Cl)c1ccc2sccc2c1
InChIInChI=1S/C12H14ClNS/c1-8(14-2)12(13)10-3-4-11-9(7-10)5-6-15-11/h3-8,12,14H,1-2H3
InChIKeyJYWASGBRNRXJCQ-UHFFFAOYSA-N
MW239.77 g/mol
LogP3.79
Rot. Bonds3

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

1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine (PubChem CID 168763965) has the molecular formula C12H14ClNS and a molecular weight of 239.77 g/mol. Its IUPAC name is 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine
PubChem CID168763965
Molecular FormulaC12H14ClNS
Molecular Weight239.77 g/mol
Exact Mass239.05
IUPAC Name1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine
SMILESCNC(C)C(Cl)c1ccc2sccc2c1
InChIInChI=1S/C12H14ClNS/c1-8(14-2)12(13)10-3-4-11-9(7-10)5-6-15-11/h3-8,12,14H,1-2H3
InChIKeyJYWASGBRNRXJCQ-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.77
LogP ≤ 53.79
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 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine?
The IUPAC name of 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine (CID 168763965) is 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine.
What is the SMILES notation for 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine?
The canonical SMILES for 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine is CNC(C)C(Cl)c1ccc2sccc2c1.
What is the InChIKey of 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine?
The InChIKey is JYWASGBRNRXJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNS/c1-8(14-2)12(13)10-3-4-11-9(7-10)5-6-15-11/h3-8,12,14H,1-2H3.
What are the key properties of 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine?
1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine has a molecular weight of 239.77 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine is sourced from PubChem (CID 168763965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).