1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine

C17H26BrNS — CID 115847876

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1cc(Br)cs1)C1CCC2CCCCC2C1
InChIInChI=1S/C17H26BrNS/c1-19-17(10-16-9-15(18)11-20-16)14-7-6-12-4-2-3-5-13(12)8-14/h9,11-14,17,19H,2-8,10H2,1H3
InChIKeyBZWLTHSRSCGVTF-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.25
Rot. Bonds4

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine (PubChem CID 115847876) has the molecular formula C17H26BrNS and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine
PubChem CID115847876
Molecular FormulaC17H26BrNS
Molecular Weight356.37 g/mol
Exact Mass355.10
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine
SMILESCNC(Cc1cc(Br)cs1)C1CCC2CCCCC2C1
InChIInChI=1S/C17H26BrNS/c1-19-17(10-16-9-15(18)11-20-16)14-7-6-12-4-2-3-5-13(12)8-14/h9,11-14,17,19H,2-8,10H2,1H3
InChIKeyBZWLTHSRSCGVTF-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine with MolForge

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Related Compounds

2-(4-bromothiophen-2-yl)-1-(3-ethylcyclopentyl)-N-methylethanamine
CID 65411023
2-(4-bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)-N-methylethanamine
CID 105139327
[2-(4-bromothiophen-2-yl)-1-cyclopentylethyl]hydrazine
CID 105204458
N-[2-(4-bromothiophen-2-yl)-1-cyclooctylethyl]propan-1-amine
CID 80611200
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(furan-3-yl)-N-methylethanamine
CID 105030037
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-iodophenyl)-N-methylethanamine
CID 115864263
N-[2-(4-bromothiophen-2-yl)-1-(3-ethylcyclopentyl)ethyl]propan-1-amine
CID 65412607
2-(4-bromothiophen-2-yl)-N-methyl-1-(2-phenylcyclopropyl)ethanamine
CID 115848042
N-[1-(7-bicyclo[4.1.0]heptanyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115847651
4-bromo-2-(3-bromo-2-cyclopentylpropyl)thiophene
CID 112570643
[1-(4-bromothiophen-2-yl)-3-cyclopentylpropan-2-yl]hydrazine
CID 105299335
2-(4-bromothiophen-2-yl)-N-methyl-1-(4-methylthiomorpholin-3-yl)ethanamine
CID 106444806

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine (CID 115847876) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine is CNC(Cc1cc(Br)cs1)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine?
The InChIKey is BZWLTHSRSCGVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNS/c1-19-17(10-16-9-15(18)11-20-16)14-7-6-12-4-2-3-5-13(12)8-14/h9,11-14,17,19H,2-8,10H2,1H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine has a molecular weight of 356.37 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(4-bromothiophen-2-yl)-N-methylethanamine is sourced from PubChem (CID 115847876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).