5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine

C13H21BrClNS — CID 80532626

IUPAC5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
SMILESCCNCCC(C)(C)CCc1cc(Cl)c(Br)s1
InChIInChI=1S/C13H21BrClNS/c1-4-16-8-7-13(2,3)6-5-10-9-11(15)12(14)17-10/h9,16H,4-8H2,1-3H3
InChIKeyFLOIGVLOZDOWHO-UHFFFAOYSA-N
MW338.74 g/mol
LogP5.12
Rot. Bonds7

About 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine

5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine (PubChem CID 80532626) has the molecular formula C13H21BrClNS and a molecular weight of 338.74 g/mol. Its IUPAC name is 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
PubChem CID80532626
Molecular FormulaC13H21BrClNS
Molecular Weight338.74 g/mol
Exact Mass337.03
IUPAC Name5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
SMILESCCNCCC(C)(C)CCc1cc(Cl)c(Br)s1
InChIInChI=1S/C13H21BrClNS/c1-4-16-8-7-13(2,3)6-5-10-9-11(15)12(14)17-10/h9,16H,4-8H2,1-3H3
InChIKeyFLOIGVLOZDOWHO-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.74
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-N-propylpentan-1-amine
CID 79990855
5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-N-(2-methylpropyl)pentan-1-amine
CID 80535233
3,3-dimethyl-N-propyl-5-(2,4,6-trichlorophenyl)pentan-1-amine
CID 105350355
5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 80537110
5-(2,5-dibromophenyl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 65304999
4-(5-bromo-4-chlorothiophen-2-yl)-N-(2-methoxyethyl)butan-1-amine
CID 80532664
N-[2-[2-(5-bromo-4-chlorothiophen-2-yl)ethoxy]ethyl]-2-methoxyethanamine
CID 80532540
5-(5-chloro-4-methylthiophen-2-yl)-N,3,3-trimethylpentan-1-amine
CID 102765220
4-(5-bromo-4-chlorothiophen-2-yl)-N-propan-2-ylbutan-1-amine
CID 80532466
3-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-3-methylbutan-1-amine
CID 79990859
4-(2,5-dichlorothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 65306196
5-(5-bromo-4-fluoro-2-methoxyphenyl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 103396878

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine?
The IUPAC name of 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine (CID 80532626) is 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine.
What is the SMILES notation for 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine?
The canonical SMILES for 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine is CCNCCC(C)(C)CCc1cc(Cl)c(Br)s1.
What is the InChIKey of 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine?
The InChIKey is FLOIGVLOZDOWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrClNS/c1-4-16-8-7-13(2,3)6-5-10-9-11(15)12(14)17-10/h9,16H,4-8H2,1-3H3.
What are the key properties of 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine?
5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine has a molecular weight of 338.74 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine is sourced from PubChem (CID 80532626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).