3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol

C12H17NOS — CID 79220922

IUPAC3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
SMILESOCCCNCC1CSc2ccccc21
InChIInChI=1S/C12H17NOS/c14-7-3-6-13-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,10,13-14H,3,6-9H2
InChIKeyMTPKOEMAOPTVFU-UHFFFAOYSA-N
MW223.34 g/mol
LogP1.85
Rot. Bonds5

About 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol

3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol (PubChem CID 79220922) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
PubChem CID79220922
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol
SMILESOCCCNCC1CSc2ccccc21
InChIInChI=1S/C12H17NOS/c14-7-3-6-13-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,10,13-14H,3,6-9H2
InChIKeyMTPKOEMAOPTVFU-UHFFFAOYSA-N
XLogP1.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoic acid
CID 79221635
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-methylhexan-1-amine
CID 113287462
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
2-cyclobutyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 113478802
ethyl 4-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)butanoate
CID 79220941
3-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)butan-1-amine
CID 79226615
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
1-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 79220843
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-(2-fluorophenyl)ethanamine
CID 79224724
2-(2-chloroethoxy)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)ethanamine
CID 79227088
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2,2-difluoroethanamine
CID 115406592
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol?
The IUPAC name of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol (CID 79220922) is 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol.
What is the SMILES notation for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol?
The canonical SMILES for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol is OCCCNCC1CSc2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol?
The InChIKey is MTPKOEMAOPTVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-7-3-6-13-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,10,13-14H,3,6-9H2.
What are the key properties of 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol?
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol has a molecular weight of 223.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)propan-1-ol is sourced from PubChem (CID 79220922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).