3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine

C13H22BrNOS — CID 79992461

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCCC(C)(C)c1cc(C)c(Br)s1
InChIInChI=1S/C13H22BrNOS/c1-10-9-11(17-12(10)14)13(2,3)5-6-15-7-8-16-4/h9,15H,5-8H2,1-4H3
InChIKeyAAHXSYPCJXVSMM-UHFFFAOYSA-N
MW320.30 g/mol
LogP3.72
Rot. Bonds7

About 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine

3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine (PubChem CID 79992461) has the molecular formula C13H22BrNOS and a molecular weight of 320.30 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
PubChem CID79992461
Molecular FormulaC13H22BrNOS
Molecular Weight320.30 g/mol
Exact Mass319.06
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
SMILESCOCCNCCC(C)(C)c1cc(C)c(Br)s1
InChIInChI=1S/C13H22BrNOS/c1-10-9-11(17-12(10)14)13(2,3)5-6-15-7-8-16-4/h9,15H,5-8H2,1-4H3
InChIKeyAAHXSYPCJXVSMM-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 53.72
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-ethyl-3-methylbutan-1-amine
CID 79990859
3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79830959
6-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)hexan-1-amine
CID 79992354
3-(2,5-dimethylfuran-3-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79830598
N-(2-methoxyethyl)-3-methyl-3-(2,4,6-trifluorophenyl)butan-1-amine
CID 79830845
3-(4,5-dibromothiophen-2-yl)-3-methyl-N-(2-methylpropyl)butan-1-amine
CID 80534974
3-(5-bromo-4-fluoro-2-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 103396922
N-[[5-(5-bromo-4-methylthiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79996523
1-N-(2-methoxyethyl)-3-methylbutane-1,3-diamine
CID 64681637
N-(2-methoxyethyl)-3,3-dimethyl-5-(2,4,6-trimethylphenyl)pentan-1-amine
CID 65304715
3-(2,6-difluoro-4-methoxyphenyl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79830186
2-(3,5-dimethylphenyl)-4-(2-methoxyethylamino)butan-2-ol
CID 66002283

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine (CID 79992461) is 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine is COCCNCCC(C)(C)c1cc(C)c(Br)s1.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
The InChIKey is AAHXSYPCJXVSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNOS/c1-10-9-11(17-12(10)14)13(2,3)5-6-15-7-8-16-4/h9,15H,5-8H2,1-4H3.
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine?
3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine has a molecular weight of 320.30 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 79992461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).