5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine

C13H22BrNS — CID 80537110

IUPAC5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
SMILESCCNCCC(C)(C)CCc1sccc1Br
InChIInChI=1S/C13H22BrNS/c1-4-15-9-8-13(2,3)7-5-12-11(14)6-10-16-12/h6,10,15H,4-5,7-9H2,1-3H3
InChIKeyDSEPFDYMJDKCLT-UHFFFAOYSA-N
MW304.30 g/mol
LogP4.47
Rot. Bonds7

About 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine

5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine (PubChem CID 80537110) has the molecular formula C13H22BrNS and a molecular weight of 304.30 g/mol. Its IUPAC name is 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
PubChem CID80537110
Molecular FormulaC13H22BrNS
Molecular Weight304.30 g/mol
Exact Mass303.07
IUPAC Name5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
SMILESCCNCCC(C)(C)CCc1sccc1Br
InChIInChI=1S/C13H22BrNS/c1-4-15-9-8-13(2,3)7-5-12-11(14)6-10-16-12/h6,10,15H,4-5,7-9H2,1-3H3
InChIKeyDSEPFDYMJDKCLT-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 54.47
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-(3-bromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80536845
4-(3-bromothiophen-2-yl)-N-(2-methoxyethyl)-2,2-dimethylbutan-1-amine
CID 80537070
4-(3-bromothiophen-2-yl)-N,3,3-trimethylbutan-1-amine
CID 81022935
5-(2,5-dibromophenyl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 65304999
3-(3-bromothiophen-2-yl)-N-propylpropan-1-amine
CID 62530405
4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 80535683
5-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine
CID 80532626
3-(3-bromothiophen-2-yl)-N-tert-butyl-2-methylpropan-1-amine
CID 62528495
1-(3-bromothiophen-2-yl)-2-methyl-3-(propylamino)propan-2-ol
CID 66039628
6-(3-bromothiophen-2-yl)-N-methylhexan-1-amine
CID 80536931
N-ethyl-3,3-dimethyl-5-[4-(2-methylbutan-2-yl)phenyl]pentan-1-amine
CID 66260373
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-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine?
The IUPAC name of 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine (CID 80537110) is 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine.
What is the SMILES notation for 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine?
The canonical SMILES for 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine is CCNCCC(C)(C)CCc1sccc1Br.
What is the InChIKey of 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine?
The InChIKey is DSEPFDYMJDKCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNS/c1-4-15-9-8-13(2,3)7-5-12-11(14)6-10-16-12/h6,10,15H,4-5,7-9H2,1-3H3.
What are the key properties of 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine?
5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine has a molecular weight of 304.30 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromothiophen-2-yl)-N-ethyl-3,3-dimethylpentan-1-amine is sourced from PubChem (CID 80537110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).