N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine

C17H28BrNS — CID 80611200

IUPACN-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)cs1)C1CCCCCCC1
InChIInChI=1S/C17H28BrNS/c1-2-10-19-17(12-16-11-15(18)13-20-16)14-8-6-4-3-5-7-9-14/h11,13-14,17,19H,2-10,12H2,1H3
InChIKeyUJSASARHLBFPJR-UHFFFAOYSA-N
MW358.39 g/mol
LogP5.78
Rot. Bonds6

About N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine

N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine (PubChem CID 80611200) has the molecular formula C17H28BrNS and a molecular weight of 358.39 g/mol. Its IUPAC name is N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine
PubChem CID80611200
Molecular FormulaC17H28BrNS
Molecular Weight358.39 g/mol
Exact Mass357.11
IUPAC NameN-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)cs1)C1CCCCCCC1
InChIInChI=1S/C17H28BrNS/c1-2-10-19-17(12-16-11-15(18)13-20-16)14-8-6-4-3-5-7-9-14/h11,13-14,17,19H,2-10,12H2,1H3
InChIKeyUJSASARHLBFPJR-UHFFFAOYSA-N
XLogP5.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.39
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(7-bicyclo[4.1.0]heptanyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115847651
N-[2-(4-bromothiophen-2-yl)-1-(3-ethylcyclopentyl)ethyl]propan-1-amine
CID 65412607
[2-(4-bromothiophen-2-yl)-1-cyclopentylethyl]hydrazine
CID 105204458
N-(1-cyclohexyl-2-thiophen-2-ylethyl)propan-1-amine
CID 61066233
2-(4-bromothiophen-2-yl)-1-(4,4-dimethylcyclohexyl)-N-ethylethanamine
CID 65389662
N-[2-(4-bromothiophen-2-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]propan-1-amine
CID 105139244
N-[1-cyclohexyl-2-(5-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 63413397
N-(1-cyclopentyl-2-thiophen-2-ylethyl)propan-1-amine
CID 61064990
N-[2-(3-bromophenyl)-1-cyclohexylethyl]propan-1-amine
CID 55020965
1-(4-bromothiophen-2-yl)-N-propylbutan-2-amine
CID 62601735
N-[(4-bromothiophen-2-yl)methyl]-1-cyclohexylethanamine
CID 63478526
2-(4-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105139327

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine (CID 80611200) is N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine is CCCNC(Cc1cc(Br)cs1)C1CCCCCCC1.
What is the InChIKey of N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine?
The InChIKey is UJSASARHLBFPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNS/c1-2-10-19-17(12-16-11-15(18)13-20-16)14-8-6-4-3-5-7-9-14/h11,13-14,17,19H,2-10,12H2,1H3.
What are the key properties of N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine?
N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine has a molecular weight of 358.39 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine is sourced from PubChem (CID 80611200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).