2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

C13H20BrNOS — CID 79339930

IUPAC2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1ccc(Br)s1)C(C)C
InChIInChI=1S/C13H20BrNOS/c1-10(2)11(9-15-6-7-16-3)8-12-4-5-13(14)17-12/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyPLZQHPBJLLGMCC-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.79
Rot. Bonds7

About 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine

2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 79339930) has the molecular formula C13H20BrNOS and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID79339930
Molecular FormulaC13H20BrNOS
Molecular Weight318.28 g/mol
Exact Mass317.04
IUPAC Name2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCC(=Cc1ccc(Br)s1)C(C)C
InChIInChI=1S/C13H20BrNOS/c1-10(2)11(9-15-6-7-16-3)8-12-4-5-13(14)17-12/h4-5,8,10,15H,6-7,9H2,1-3H3
InChIKeyPLZQHPBJLLGMCC-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.79
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-[(5-bromothiophen-2-yl)methylidene]-3-methylbutyl]cyclopropanamine
CID 79338918
2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347877
2-[(2,6-difluorophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347760
N-(2-methoxyethyl)-3-methyl-2-[(2,4,5-trimethylphenyl)methylidene]butan-1-amine
CID 79347105
(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
N-(2-methoxyethyl)-3-methyl-2-[(3-methylphenyl)methylidene]butan-1-amine
CID 79347991
2-(1-benzothiophen-3-ylmethylidene)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79339843
3-[5-(4-bromophenyl)thiophen-2-yl]-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79344307
2-[(1,5-dimethylpyrazol-4-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79595252
(E)-N-(2-methoxyethyl)-4-phenyl-2-propan-2-ylpent-2-en-1-amine
CID 107293125
2-[(5-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 55111296

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 79339930) is 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCC(=Cc1ccc(Br)s1)C(C)C.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is PLZQHPBJLLGMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNOS/c1-10(2)11(9-15-6-7-16-3)8-12-4-5-13(14)17-12/h4-5,8,10,15H,6-7,9H2,1-3H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine?
2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 318.28 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79339930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).