N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine

C16H24N2S — CID 79220883

IUPACN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine
SMILESCCNCC1CCCN1CC1CSc2ccccc21
InChIInChI=1S/C16H24N2S/c1-2-17-10-14-6-5-9-18(14)11-13-12-19-16-8-4-3-7-15(13)16/h3-4,7-8,13-14,17H,2,5-6,9-12H2,1H3
InChIKeySHLAESAAXYFMMT-UHFFFAOYSA-N
MW276.45 g/mol
LogP2.95
Rot. Bonds5

About N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine

N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine (PubChem CID 79220883) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine
PubChem CID79220883
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC NameN-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine
SMILESCCNCC1CCCN1CC1CSc2ccccc21
InChIInChI=1S/C16H24N2S/c1-2-17-10-14-6-5-9-18(14)11-13-12-19-16-8-4-3-7-15(13)16/h3-4,7-8,13-14,17H,2,5-6,9-12H2,1H3
InChIKeySHLAESAAXYFMMT-UHFFFAOYSA-N
XLogP2.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methyl]propan-2-amine
CID 79214950
2-(bromomethyl)-1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidine
CID 80668670
2-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]acetic acid
CID 79221425
N-[[1-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine
CID 63772288
1-[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]propan-2-one
CID 79538840
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)piperidin-2-yl]methanamine
CID 79220800
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)azepan-2-yl]methanol
CID 116637161
N-[[1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-2-yl]methyl]ethanamine
CID 79230189
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-ethylpiperazine
CID 79221732
[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-ethylpiperidin-2-yl]methanamine
CID 103353139
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]ethanamine
CID 94499350
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylpyrrolidine
CID 178102510

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine (CID 79220883) is N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine is CCNCC1CCCN1CC1CSc2ccccc21.
What is the InChIKey of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine?
The InChIKey is SHLAESAAXYFMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-2-17-10-14-6-5-9-18(14)11-13-12-19-16-8-4-3-7-15(13)16/h3-4,7-8,13-14,17H,2,5-6,9-12H2,1H3.
What are the key properties of N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine?
N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine has a molecular weight of 276.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]ethanamine is sourced from PubChem (CID 79220883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).