2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine

C13H13BrN2S — CID 43370266

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine
SMILESNc1cccc2c1CN(Cc1ccc(Br)s1)C2
InChIInChI=1S/C13H13BrN2S/c14-13-5-4-10(17-13)7-16-6-9-2-1-3-12(15)11(9)8-16/h1-5H,6-8,15H2
InChIKeyVLWQZXWXOGYWCA-UHFFFAOYSA-N
MW309.23 g/mol
LogP3.61
Rot. Bonds2

About 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine

2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine (PubChem CID 43370266) has the molecular formula C13H13BrN2S and a molecular weight of 309.23 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine
PubChem CID43370266
Molecular FormulaC13H13BrN2S
Molecular Weight309.23 g/mol
Exact Mass308.00
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine
SMILESNc1cccc2c1CN(Cc1ccc(Br)s1)C2
InChIInChI=1S/C13H13BrN2S/c14-13-5-4-10(17-13)7-16-6-9-2-1-3-12(15)11(9)8-16/h1-5H,6-8,15H2
InChIKeyVLWQZXWXOGYWCA-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine (CID 43370266) is 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine is Nc1cccc2c1CN(Cc1ccc(Br)s1)C2.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine?
The InChIKey is VLWQZXWXOGYWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S/c14-13-5-4-10(17-13)7-16-6-9-2-1-3-12(15)11(9)8-16/h1-5H,6-8,15H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine?
2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine has a molecular weight of 309.23 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 43370266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).