2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine

C13H18ClNOS — CID 79227088

IUPAC2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
SMILESClCCOCCNCC1CSc2ccccc21
InChIInChI=1S/C13H18ClNOS/c14-5-7-16-8-6-15-9-11-10-17-13-4-2-1-3-12(11)13/h1-4,11,15H,5-10H2
InChIKeyXNRBENYCODGKGL-UHFFFAOYSA-N
MW271.81 g/mol
LogP2.72
Rot. Bonds7

About 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine

2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine (PubChem CID 79227088) has the molecular formula C13H18ClNOS and a molecular weight of 271.81 g/mol. Its IUPAC name is 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
PubChem CID79227088
Molecular FormulaC13H18ClNOS
Molecular Weight271.81 g/mol
Exact Mass271.08
IUPAC Name2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
SMILESClCCOCCNCC1CSc2ccccc21
InChIInChI=1S/C13H18ClNOS/c14-5-7-16-8-6-15-9-11-10-17-13-4-2-1-3-12(11)13/h1-4,11,15H,5-10H2
InChIKeyXNRBENYCODGKGL-UHFFFAOYSA-N
XLogP2.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.81
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
CID 79220922
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
2-cyclobutyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 113478802
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxypropan-1-amine
CID 79226059
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462
4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-(2-fluorophenyl)ethanamine
CID 79224724
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79225982

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine?
The IUPAC name of 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine (CID 79227088) is 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine is ClCCOCCNCC1CSc2ccccc21.
What is the InChIKey of 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine?
The InChIKey is XNRBENYCODGKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNOS/c14-5-7-16-8-6-15-9-11-10-17-13-4-2-1-3-12(11)13/h1-4,11,15H,5-10H2.
What are the key properties of 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine?
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine has a molecular weight of 271.81 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine is sourced from PubChem (CID 79227088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).