2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline

C17H20N2S — CID 79220802

IUPAC2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
SMILESCN(Cc1ccccc1N)CC1CSc2ccccc21
InChIInChI=1S/C17H20N2S/c1-19(10-13-6-2-4-8-16(13)18)11-14-12-20-17-9-5-3-7-15(14)17/h2-9,14H,10-12,18H2,1H3
InChIKeyXVGATXVWSXKJMI-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.59
Rot. Bonds4

About 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline

2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline (PubChem CID 79220802) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
PubChem CID79220802
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
SMILESCN(Cc1ccccc1N)CC1CSc2ccccc21
InChIInChI=1S/C17H20N2S/c1-19(10-13-6-2-4-8-16(13)18)11-14-12-20-17-9-5-3-7-15(14)17/h2-9,14H,10-12,18H2,1H3
InChIKeyXVGATXVWSXKJMI-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.59
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-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methylethanamine
CID 79226851
2-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 61343922
1-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105416309
4-chloro-2-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-N-methylbenzene-1,2-diamine
CID 107466174
ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate
CID 79220753
2-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]-N,N-diethylacetamide
CID 79315662
2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 62385324
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-(furan-2-ylmethyl)ethanamine
CID 79315304
3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyridin-4-amine
CID 79226456
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-N-methyloxan-4-amine
CID 79320051
3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-2-methylaniline
CID 79221647

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline?
The IUPAC name of 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline (CID 79220802) is 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline?
The canonical SMILES for 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline is CN(Cc1ccccc1N)CC1CSc2ccccc21.
What is the InChIKey of 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline?
The InChIKey is XVGATXVWSXKJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-19(10-13-6-2-4-8-16(13)18)11-14-12-20-17-9-5-3-7-15(14)17/h2-9,14H,10-12,18H2,1H3.
What are the key properties of 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline?
2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline has a molecular weight of 284.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 79220802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).