3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol

C15H21NOS — CID 115135498

IUPAC3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCCc1csc2ccccc12
InChIInChI=1S/C15H21NOS/c1-15(2,11-17)10-16-8-7-12-9-18-14-6-4-3-5-13(12)14/h3-6,9,16-17H,7-8,10-11H2,1-2H3
InChIKeyLWWJZJLQABQSJO-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.05
Rot. Bonds6

About 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol

3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol (PubChem CID 115135498) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
PubChem CID115135498
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC Name3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCCc1csc2ccccc12
InChIInChI=1S/C15H21NOS/c1-15(2,11-17)10-16-8-7-12-9-18-14-6-4-3-5-13(12)14/h3-6,9,16-17H,7-8,10-11H2,1-2H3
InChIKeyLWWJZJLQABQSJO-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.05
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-[2-(1-benzothiophen-3-yl)ethylamino]-3-methylbutan-1-ol
CID 115134284
5-[2-(1-benzothiophen-3-yl)ethylamino]pentan-2-one
CID 115236729
3-N-[2-(1-benzothiophen-3-yl)ethyl]propane-1,2,3-triamine
CID 115120046
2-[2-(1-benzothiophen-3-yl)ethylamino]-2-methylpropanenitrile
CID 115129637
N'-[2-(1-benzothiophen-3-yl)ethyl]-2-ethylpropane-1,3-diamine
CID 115251699
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162
N-[2-(1-benzothiophen-3-yl)ethyl]-3-hydroxypropanamide
CID 115139367
2-(1-benzothiophen-3-ylmethyl)-2-methyl-N-propylbut-3-en-1-amine
CID 102640890
N-(1-benzothiophen-3-ylmethyl)-5-chloro-2,2-dimethylpentan-1-amine
CID 114148978
2-(aminomethyl)-3-(1-benzothiophen-3-yl)-2-methylpropan-1-ol
CID 106506221
methyl 2-[2-(1-benzothiophen-3-yl)ethylamino]-2-oxoacetate
CID 115142581

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol (CID 115135498) is 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCCc1csc2ccccc12.
What is the InChIKey of 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is LWWJZJLQABQSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-15(2,11-17)10-16-8-7-12-9-18-14-6-4-3-5-13(12)14/h3-6,9,16-17H,7-8,10-11H2,1-2H3.
What are the key properties of 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol?
3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 263.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzothiophen-3-yl)ethylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 115135498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).