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

C17H18N2S — CID 63737039

IUPAC2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
SMILESCN(Cc1ccccc1N)Cc1csc2ccccc12
InChIInChI=1S/C17H18N2S/c1-19(10-13-6-2-4-8-16(13)18)11-14-12-20-17-9-5-3-7-15(14)17/h2-9,12H,10-11,18H2,1H3
InChIKeyKQSISDIAQSDXTL-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.12
Rot. Bonds4

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

2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline (PubChem CID 63737039) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
PubChem CID63737039
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
SMILESCN(Cc1ccccc1N)Cc1csc2ccccc12
InChIInChI=1S/C17H18N2S/c1-19(10-13-6-2-4-8-16(13)18)11-14-12-20-17-9-5-3-7-15(14)17/h2-9,12H,10-11,18H2,1H3
InChIKeyKQSISDIAQSDXTL-UHFFFAOYSA-N
XLogP4.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.12
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-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline
CID 63737220
4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737038
[1-benzothiophen-3-ylmethyl(methyl)amino]methanol
CID 115229231
N-(1-benzothiophen-3-ylmethyl)-2,2,2-trifluoro-N-methylethanamine
CID 115257994
2-[[methyl(naphthalen-1-ylmethyl)amino]methyl]aniline
CID 43458604
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533
N-(1-benzothiophen-3-ylmethyl)-3-methoxy-N,2-dimethylpropan-1-amine
CID 126804186
3-[1-benzothiophen-3-ylmethyl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 138045748
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250957
methyl 4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]benzoate
CID 55703451
(E)-4-[1-benzothiophen-3-ylmethyl(methyl)amino]but-2-enoic acid
CID 115237240
1-(1-benzothiophen-3-yl)-N-methyl-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]methanamine
CID 60500829

Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline?
The IUPAC name of 2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline (CID 63737039) is 2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline?
The canonical SMILES for 2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline is CN(Cc1ccccc1N)Cc1csc2ccccc12.
What is the InChIKey of 2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline?
The InChIKey is KQSISDIAQSDXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-19(10-13-6-2-4-8-16(13)18)11-14-12-20-17-9-5-3-7-15(14)17/h2-9,12H,10-11,18H2,1H3.
What are the key properties of 2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline?
2-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline has a molecular weight of 282.41 g/mol, XLogP of 4.12, 4 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(methyl)amino]methyl]aniline is sourced from PubChem (CID 63737039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).