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

(1-Benzo[b]thiophen-2-yl-cyclohexyl)-butyl-amine
CID 618552
Cyclohexanamine, N-ethyl-1-[2-thionaphthenyl]-
CID 612323
3-Methyl-1,2,3,4-tetrahydro{1}benzothieno{3,2-c}pyridine
CID 193900
1-(Benzo[b]thiophen-2-yl)-N-methylmethanamine
CID 693141
Ethanol, 2-(N-((benzo(b)thien-3-yl)methyl)-N-ethylamino)-, hydrochloride
CID 202059
N'-[1-(1-benzothiophen-2-yl)cyclohexyl]-N-methylpropane-1,3-diamine
CID 398351
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-methyl-amine
CID 398361
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-propyl-amine
CID 10038968
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-(3-methyl-but-2-enyl)-amine
CID 10266775
(1-Benzo[b]thiophen-2-yl-cyclohexyl)-pentyl-amine
CID 10357514
1-(1-Benzo[b]thiophen-2-yl-cyclohexyl)-piperidin-4-ol
CID 10381007
Allyl-(1-benzo[b]thiophen-2-yl-cyclohexyl)-amine
CID 10423342

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).