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

C18H20N2S — CID 63737220

IUPAC2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline
SMILESCCN(Cc1ccccc1N)Cc1csc2ccccc12
InChIInChI=1S/C18H20N2S/c1-2-20(11-14-7-3-5-9-17(14)19)12-15-13-21-18-10-6-4-8-16(15)18/h3-10,13H,2,11-12,19H2,1H3
InChIKeyLYPFXXMHKDMUSP-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.51
Rot. Bonds5

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

2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline (PubChem CID 63737220) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline
PubChem CID63737220
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline
SMILESCCN(Cc1ccccc1N)Cc1csc2ccccc12
InChIInChI=1S/C18H20N2S/c1-2-20(11-14-7-3-5-9-17(14)19)12-15-13-21-18-10-6-4-8-16(15)18/h3-10,13H,2,11-12,19H2,1H3
InChIKeyLYPFXXMHKDMUSP-UHFFFAOYSA-N
XLogP4.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.51
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(methyl)amino]methyl]aniline
CID 63737039
3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanenitrile
CID 63744842
2-[1-benzothiophen-3-ylmethyl(propyl)amino]ethanethioamide
CID 63742819
methyl 3-[1-benzothiophen-3-ylmethyl(ethyl)amino]propanoate
CID 62111485
N-(1-benzothiophen-3-ylmethyl)-N-(2-bromoethyl)butan-1-amine
CID 80673329
4-[[1-benzothiophen-3-ylmethyl(methyl)amino]methyl]aniline
CID 63737038
2-[[(3,5-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 105404018
ethane;3-ethyl-1-benzothiophene;bis(3-methyl-1-benzothiophene)
CID 142901816
2-N-(1-benzothiophen-3-ylmethyl)-1-N,1-N-diethylpropane-1,2-diamine
CID 62697930
2-[1-benzothiophen-3-ylmethyl(pentan-3-yl)amino]ethanol
CID 63738491
3-ethyl-1-benzothiophene;[methyl(sulfamoyl)amino]methane;3-[[methyl(sulfamoyl)amino]methyl]-1-benzothiophene
CID 159615133
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467

Frequently Asked Questions

What is the IUPAC name of 2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline?
The IUPAC name of 2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline (CID 63737220) is 2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline.
What is the SMILES notation for 2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline?
The canonical SMILES for 2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline is CCN(Cc1ccccc1N)Cc1csc2ccccc12.
What is the InChIKey of 2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline?
The InChIKey is LYPFXXMHKDMUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-2-20(11-14-7-3-5-9-17(14)19)12-15-13-21-18-10-6-4-8-16(15)18/h3-10,13H,2,11-12,19H2,1H3.
What are the key properties of 2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline?
2-[[1-benzothiophen-3-ylmethyl(ethyl)amino]methyl]aniline has a molecular weight of 296.44 g/mol, XLogP of 4.51, 5 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(ethyl)amino]methyl]aniline is sourced from PubChem (CID 63737220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).