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

C12H20BrNOS — CID 79830959

IUPAC3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCCC(C)(C)c1ccc(Br)s1
InChIInChI=1S/C12H20BrNOS/c1-12(2,6-7-14-8-9-15-3)10-4-5-11(13)16-10/h4-5,14H,6-9H2,1-3H3
InChIKeyOMKOSYLSBATAAB-UHFFFAOYSA-N
MW306.27 g/mol
LogP3.41
Rot. Bonds7

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

3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 79830959) has the molecular formula C12H20BrNOS and a molecular weight of 306.27 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID79830959
Molecular FormulaC12H20BrNOS
Molecular Weight306.27 g/mol
Exact Mass305.04
IUPAC Name3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCCC(C)(C)c1ccc(Br)s1
InChIInChI=1S/C12H20BrNOS/c1-12(2,6-7-14-8-9-15-3)10-4-5-11(13)16-10/h4-5,14H,6-9H2,1-3H3
InChIKeyOMKOSYLSBATAAB-UHFFFAOYSA-N
XLogP3.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 53.41
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

3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79992461
4-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)butan-1-amine
CID 64502836
2-(5-bromothiophen-2-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215289
1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine
CID 115205523
2-[(5-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2,3-dimethylbutan-1-amine
CID 83150572
1-N-(2-methoxyethyl)-3-methylbutane-1,3-diamine
CID 64681637
4-(2-methoxyethylamino)-2-thiophen-2-ylbutan-2-ol
CID 66001498
N-(2-methoxyethyl)-3-methyl-3-(2,4,6-trifluorophenyl)butan-1-amine
CID 79830845
3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 103396922
N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203520
N-[(5-bromothiophen-2-yl)methyl]-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104561851
(1R)-1-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)ethanamine
CID 93424951

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 79830959) is 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCCC(C)(C)c1ccc(Br)s1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is OMKOSYLSBATAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNOS/c1-12(2,6-7-14-8-9-15-3)10-4-5-11(13)16-10/h4-5,14H,6-9H2,1-3H3.
What are the key properties of 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 306.27 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79830959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).