3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol

C14H19NOS — CID 43770603

IUPAC3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol
SMILESCc1c(C(C)NCCCO)sc2ccccc12
InChIInChI=1S/C14H19NOS/c1-10-12-6-3-4-7-13(12)17-14(10)11(2)15-8-5-9-16/h3-4,6-7,11,15-16H,5,8-9H2,1-2H3
InChIKeyHTNVNRZDIBTBPT-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.24
Rot. Bonds5

About 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol

3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol (PubChem CID 43770603) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol
PubChem CID43770603
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol
SMILESCc1c(C(C)NCCCO)sc2ccccc12
InChIInChI=1S/C14H19NOS/c1-10-12-6-3-4-7-13(12)17-14(10)11(2)15-8-5-9-16/h3-4,6-7,11,15-16H,5,8-9H2,1-2H3
InChIKeyHTNVNRZDIBTBPT-UHFFFAOYSA-N
XLogP3.24
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.24
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

3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]butan-1-amine
CID 43760500
3-methyl-4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]butan-1-ol
CID 66091326
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
2-hydroxy-3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propanamide
CID 106171394
N-(2-cyclopentylethyl)-1-(3-methyl-1-benzothiophen-2-yl)ethanamine
CID 63450474
4-methyl-1-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]pentan-2-ol
CID 104578742
N'-cyclopropyl-N'-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 62975731
N-ethyl-2-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]ethanesulfonamide
CID 106334491
N-tert-butyl-2-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]acetamide
CID 115356215
1-(3-methyl-1-benzothiophen-2-yl)-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]ethanamine
CID 63332721
[2-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]cyclohexyl]methanol
CID 106359765
1-(3-methyl-1-benzothiophen-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 61004429

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol?
The IUPAC name of 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol (CID 43770603) is 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol.
What is the SMILES notation for 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol?
The canonical SMILES for 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol is Cc1c(C(C)NCCCO)sc2ccccc12.
What is the InChIKey of 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol?
The InChIKey is HTNVNRZDIBTBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10-12-6-3-4-7-13(12)17-14(10)11(2)15-8-5-9-16/h3-4,6-7,11,15-16H,5,8-9H2,1-2H3.
What are the key properties of 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol?
3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol has a molecular weight of 249.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]propan-1-ol is sourced from PubChem (CID 43770603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).