2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine

C17H16N2S — CID 63738985

IUPAC2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine
SMILESNc1cccc2c1CN(Cc1csc3ccccc13)C2
InChIInChI=1S/C17H16N2S/c18-16-6-3-4-12-8-19(10-15(12)16)9-13-11-20-17-7-2-1-5-14(13)17/h1-7,11H,8-10,18H2
InChIKeyYSAMALPROYBQOI-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.00
Rot. Bonds2

About 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine

2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine (PubChem CID 63738985) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine.

Molecular Properties

Compound Name2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine
PubChem CID63738985
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine
SMILESNc1cccc2c1CN(Cc1csc3ccccc13)C2
InChIInChI=1S/C17H16N2S/c18-16-6-3-4-12-8-19(10-15(12)16)9-13-11-20-17-7-2-1-5-14(13)17/h1-7,11H,8-10,18H2
InChIKeyYSAMALPROYBQOI-UHFFFAOYSA-N
XLogP4.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(naphthalen-1-ylmethyl)-1,3-dihydroisoindol-4-amine
CID 43175805
2-[(2-methoxyphenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370116
1-(1-benzothiophen-3-ylmethyl)piperidine chloride
CID 53347465
2-[(3,5-difluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 105404497
2-(1-benzofuran-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522440
2-[4-(1-benzothiophen-3-ylmethyl)piperazin-1-yl]ethanol
CID 60705027
(3R)-1-(1-benzothiophen-3-ylmethyl)pyrrolidin-3-amine;hydrochloride
CID 119905365
2-[(3-fluorophenyl)methyl]-1,3-dihydroisoindol-4-amine
CID 43370224
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737039
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-dihydroisoindol-4-amine
CID 79238250
1-(1-benzothiophen-3-ylmethyl)-5-methyl-2,3-dihydroindol-6-amine
CID 83211596
2-[4-(1-benzothiophen-3-ylmethyl)-1,4-diazepan-1-yl]ethanol
CID 63738856

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine?
The IUPAC name of 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine (CID 63738985) is 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine.
What is the SMILES notation for 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine?
The canonical SMILES for 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine is Nc1cccc2c1CN(Cc1csc3ccccc13)C2.
What is the InChIKey of 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine?
The InChIKey is YSAMALPROYBQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c18-16-6-3-4-12-8-19(10-15(12)16)9-13-11-20-17-7-2-1-5-14(13)17/h1-7,11H,8-10,18H2.
What are the key properties of 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine?
2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine has a molecular weight of 280.40 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-ylmethyl)-1,3-dihydroisoindol-4-amine is sourced from PubChem (CID 63738985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).