1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine

C16H18BrNOS — CID 114984474

IUPAC1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
SMILESCNC(CC1OCCc2ccccc21)c1csc(Br)c1
InChIInChI=1S/C16H18BrNOS/c1-18-14(12-8-16(17)20-10-12)9-15-13-5-3-2-4-11(13)6-7-19-15/h2-5,8,10,14-15,18H,6-7,9H2,1H3
InChIKeyJHHNPIJGOUKVBO-UHFFFAOYSA-N
MW352.30 g/mol
LogP4.48
Rot. Bonds4

About 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine

1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine (PubChem CID 114984474) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
PubChem CID114984474
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
SMILESCNC(CC1OCCc2ccccc21)c1csc(Br)c1
InChIInChI=1S/C16H18BrNOS/c1-18-14(12-8-16(17)20-10-12)9-15-13-5-3-2-4-11(13)6-7-19-15/h2-5,8,10,14-15,18H,6-7,9H2,1H3
InChIKeyJHHNPIJGOUKVBO-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-3-yl)-N-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)ethanamine
CID 105107194
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylethanamine
CID 114983670
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(5-ethylfuran-2-yl)-N-methylethanamine
CID 114983746
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 65132060
1-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135069
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
CID 114983786
[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-iodophenyl)ethyl]hydrazine
CID 114985317
[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3-fluorophenyl)ethyl]hydrazine
CID 114984506
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methoxy-N-methylpentan-2-amine
CID 116715381
[2-(3,4-dihydro-1H-isochromen-1-yl)-1-(furan-3-yl)ethyl]hydrazine
CID 114984670
1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 114983770

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The IUPAC name of 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine (CID 114984474) is 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine is CNC(CC1OCCc2ccccc21)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
The InChIKey is JHHNPIJGOUKVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-18-14(12-8-16(17)20-10-12)9-15-13-5-3-2-4-11(13)6-7-19-15/h2-5,8,10,14-15,18H,6-7,9H2,1H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine?
1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine has a molecular weight of 352.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine is sourced from PubChem (CID 114984474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).