2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine

C17H23NOS — CID 79339843

IUPAC2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1csc2ccccc12)C(C)C
InChIInChI=1S/C17H23NOS/c1-13(2)14(11-18-8-9-19-3)10-15-12-20-17-7-5-4-6-16(15)17/h4-7,10,12-13,18H,8-9,11H2,1-3H3
InChIKeyJSKFZEUYNCCVLU-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.18
Rot. Bonds7

About 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine

2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 79339843) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID79339843
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1csc2ccccc12)C(C)C
InChIInChI=1S/C17H23NOS/c1-13(2)14(11-18-8-9-19-3)10-15-12-20-17-7-5-4-6-16(15)17/h4-7,10,12-13,18H,8-9,11H2,1-3H3
InChIKeyJSKFZEUYNCCVLU-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-methyl-2-[(2,4,5-trimethylphenyl)methylidene]butan-1-amine
CID 79347105
2-[(2,6-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347760
(E)-N-(2-methoxyethyl)-4-phenyl-2-propan-2-ylpent-2-en-1-amine
CID 107293125
2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79339930
2-(1-benzothiophen-3-ylmethylidene)-N-propan-2-ylbutan-1-amine
CID 79330007
N-(2-methoxyethyl)-3-methyl-2-[(3-methylphenyl)methylidene]butan-1-amine
CID 79347991
2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347877
2-[(1,5-dimethylpyrazol-4-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79595252
(2E)-2-[(3,5-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 106534568
2-[(3,4-dimethoxyphenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79342914
3-(2,2-dibromoethenyl)-1-benzothiophene
CID 130532128
N-(2-methoxyethyl)-3-methyl-2-[(3-nitrophenyl)methylidene]butan-1-amine
CID 79339304

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 79339843) is 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCC(=Cc1csc2ccccc12)C(C)C.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is JSKFZEUYNCCVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-13(2)14(11-18-8-9-19-3)10-15-12-20-17-7-5-4-6-16(15)17/h4-7,10,12-13,18H,8-9,11H2,1-3H3.
What are the key properties of 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 289.44 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79339843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).