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

C13H22BrNOS — CID 55111248

IUPAC2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
SMILESCCC(C)(CNCCOC)Cc1sccc1Br
InChIInChI=1S/C13H22BrNOS/c1-4-13(2,10-15-6-7-16-3)9-12-11(14)5-8-17-12/h5,8,15H,4,6-7,9-10H2,1-3H3
InChIKeyIHRSYOANVFYEQK-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.71
Rot. Bonds8

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

2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine (PubChem CID 55111248) has the molecular formula C13H22BrNOS and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
PubChem CID55111248
Molecular FormulaC13H22BrNOS
Molecular Weight320.30 g/mol
Exact Mass319.06
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
SMILESCCC(C)(CNCCOC)Cc1sccc1Br
InChIInChI=1S/C13H22BrNOS/c1-4-13(2,10-15-6-7-16-3)9-12-11(14)5-8-17-12/h5,8,15H,4,6-7,9-10H2,1-3H3
InChIKeyIHRSYOANVFYEQK-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.71
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

2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethylbutan-1-amine
CID 83150001
3-(3-bromothiophen-2-yl)-2-cyclopropyl-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 83159994
4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 80537070
N-[2-[(3-bromothiophen-2-yl)methyl]-2-methylbutyl]cyclopropanamine
CID 62717986
2-[(5-bromo-2-pyridinyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 104810681
2-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 62720244
1-(3-bromothiophen-2-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66039628
2-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 62717993
N-(2-methoxyethyl)-2-methyl-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 62719344
2-[(4-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 62725425
3-(3-bromothiophen-2-yl)-2-(2-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine
CID 79436792
N-[(3-bromothiophen-2-yl)methyl]-2-methoxy-2-methylpropan-1-amine
CID 104756410

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine (CID 55111248) is 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine is CCC(C)(CNCCOC)Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The InChIKey is IHRSYOANVFYEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNOS/c1-4-13(2,10-15-6-7-16-3)9-12-11(14)5-8-17-12/h5,8,15H,4,6-7,9-10H2,1-3H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine has a molecular weight of 320.30 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine is sourced from PubChem (CID 55111248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).