1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine

C12H16ClNS — CID 168764178

IUPAC1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine
SMILESCNC(C)C(Cl)c1ccc2c(c1)SCC2
InChIInChI=1S/C12H16ClNS/c1-8(14-2)12(13)10-4-3-9-5-6-15-11(9)7-10/h3-4,7-8,12,14H,5-6H2,1-2H3
InChIKeyPNHZDFJFXSEIRD-UHFFFAOYSA-N
MW241.79 g/mol
LogP3.22
Rot. Bonds3

About 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine

1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine (PubChem CID 168764178) has the molecular formula C12H16ClNS and a molecular weight of 241.79 g/mol. Its IUPAC name is 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine
PubChem CID168764178
Molecular FormulaC12H16ClNS
Molecular Weight241.79 g/mol
Exact Mass241.07
IUPAC Name1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine
SMILESCNC(C)C(Cl)c1ccc2c(c1)SCC2
InChIInChI=1S/C12H16ClNS/c1-8(14-2)12(13)10-4-3-9-5-6-15-11(9)7-10/h3-4,7-8,12,14H,5-6H2,1-2H3
InChIKeyPNHZDFJFXSEIRD-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbutan-2-amine
CID 168763926
3-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylbutan-2-amine
CID 168764108
1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)propan-1-ol
CID 168764187
3-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylbut-3-en-2-amine
CID 168764205
1-(1-benzothiophen-5-yl)-1-chloro-N-methylpropan-2-amine
CID 168763965
1,1-dichloro-3-(2,3-dihydro-1-benzothiophen-6-yl)-N-ethylbut-3-en-2-amine
CID 168763849
4,4,4-trichloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-2-(ethylamino)butan-1-ol
CID 168764185
3-(2,3-dihydro-1-benzothiophen-6-yl)-1,1-difluoro-N-methylpropan-2-amine
CID 168764150
2-(3,4-dihydro-2H-thiochromen-7-yl)propan-1-ol
CID 117298054
1-(2,3-dihydro-1-benzothiophen-6-yl)propan-2-amine
CID 117284206
3-chloro-2-(2,3-dihydro-1-benzothiophen-5-yl)-N-methylpropan-1-amine
CID 168764149
(2S)-2-(2,3-dihydro-1-benzothiophen-5-yl)-2-(methylamino)acetic acid
CID 70567084

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine (CID 168764178) is 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine is CNC(C)C(Cl)c1ccc2c(c1)SCC2.
What is the InChIKey of 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine?
The InChIKey is PNHZDFJFXSEIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNS/c1-8(14-2)12(13)10-4-3-9-5-6-15-11(9)7-10/h3-4,7-8,12,14H,5-6H2,1-2H3.
What are the key properties of 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine?
1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine has a molecular weight of 241.79 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(2,3-dihydro-1-benzothiophen-6-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 168764178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).