2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine

C13H15BrN2S — CID 83212520

IUPAC2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(Cc3cc(Br)cs3)cc21
InChIInChI=1S/C13H15BrN2S/c14-10-4-11(17-8-10)6-16-5-9-2-1-3-13(15)12(9)7-16/h4-5,7-8,13H,1-3,6,15H2
InChIKeyCUBYWYMLSJOFJR-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.70
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine

2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83212520) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83212520
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
SMILESNC1CCCc2cn(Cc3cc(Br)cs3)cc21
InChIInChI=1S/C13H15BrN2S/c14-10-4-11(17-8-10)6-16-5-9-2-1-3-13(15)12(9)7-16/h4-5,7-8,13H,1-3,6,15H2
InChIKeyCUBYWYMLSJOFJR-UHFFFAOYSA-N
XLogP3.70
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-fluorophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 103047441
2-[(3-fluorophenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212678
2-(oxan-4-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213384
2-(4-amino-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl)acetonitrile
CID 83208428
2-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83212970
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213255
2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213381
2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83206154
2-[1-[(4-amino-4,5,6,7-tetrahydroisoindol-2-yl)methyl]cyclopropyl]acetonitrile
CID 83212476
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83207848
2-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83207749
2-[3-(dimethylamino)propyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 114526233

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine (CID 83212520) is 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine is NC1CCCc2cn(Cc3cc(Br)cs3)cc21.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is CUBYWYMLSJOFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c14-10-4-11(17-8-10)6-16-5-9-2-1-3-13(15)12(9)7-16/h4-5,7-8,13H,1-3,6,15H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine?
2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 311.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83212520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).