N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine

C15H21NO2S — CID 66977939

IUPACN-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine
SMILESCCOC(CNCc1csc2ccccc12)OCC
InChIInChI=1S/C15H21NO2S/c1-3-17-15(18-4-2)10-16-9-12-11-19-14-8-6-5-7-13(12)14/h5-8,11,15-16H,3-4,9-10H2,1-2H3
InChIKeyASVOUTRZRIFXSS-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.39
Rot. Bonds8

About N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine

N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine (PubChem CID 66977939) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine
PubChem CID66977939
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine
SMILESCCOC(CNCc1csc2ccccc12)OCC
InChIInChI=1S/C15H21NO2S/c1-3-17-15(18-4-2)10-16-9-12-11-19-14-8-6-5-7-13(12)14/h5-8,11,15-16H,3-4,9-10H2,1-2H3
InChIKeyASVOUTRZRIFXSS-UHFFFAOYSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzothiophen-3-ylmethyl)-2-methylbutan-1-amine
CID 62694134
(2S)-1-(1-benzothiophen-3-ylmethylamino)propan-2-ol
CID 94331216
N-(1-benzothiophen-3-ylmethyl)propan-1-amine
CID 46785290
3-(1-benzothiophen-3-ylmethylamino)-2-methylpropanenitrile
CID 62699047
1-(1-benzothiophen-3-ylmethylamino)-4-methylpentan-2-ol
CID 103631658
3-(1-benzothiophen-3-ylmethylamino)-2-(methylamino)propanoic acid
CID 115256146
N-(2,2-diethoxyethyl)-1-benzothiophene-3-carboxamide
CID 112723140
2-(1-benzothiophen-3-ylmethylamino)-1-(4-methoxyphenyl)ethanol
CID 110889955
2-(1-benzothiophen-3-ylmethylamino)acetonitrile
CID 115131048
N-(1-benzothiophen-3-ylmethyl)propan-2-amine
CID 14994410
N-(1-benzothiophen-3-ylmethyl)-3-butoxypropan-1-amine
CID 115575834
2-(1-benzothiophen-3-ylmethylamino)ethanol
CID 60705162

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine (CID 66977939) is N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine is CCOC(CNCc1csc2ccccc12)OCC.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine?
The InChIKey is ASVOUTRZRIFXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-3-17-15(18-4-2)10-16-9-12-11-19-14-8-6-5-7-13(12)14/h5-8,11,15-16H,3-4,9-10H2,1-2H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine?
N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine has a molecular weight of 279.41 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-2,2-diethoxyethanamine is sourced from PubChem (CID 66977939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).