1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine

C16H22N2S — CID 46785337

IUPAC1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine
SMILESCC(N)Cc1sc2ccccc2c1CN1CCCC1
InChIInChI=1S/C16H22N2S/c1-12(17)10-16-14(11-18-8-4-5-9-18)13-6-2-3-7-15(13)19-16/h2-3,6-7,12H,4-5,8-11,17H2,1H3
InChIKeyOFEBVDXQVDUJKP-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.39
Rot. Bonds4

About 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine

1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine (PubChem CID 46785337) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine.

Molecular Properties

Compound Name1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine
PubChem CID46785337
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC Name1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine
SMILESCC(N)Cc1sc2ccccc2c1CN1CCCC1
InChIInChI=1S/C16H22N2S/c1-12(17)10-16-14(11-18-8-4-5-9-18)13-6-2-3-7-15(13)19-16/h2-3,6-7,12H,4-5,8-11,17H2,1H3
InChIKeyOFEBVDXQVDUJKP-UHFFFAOYSA-N
XLogP3.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine?
The IUPAC name of 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine (CID 46785337) is 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine.
What is the SMILES notation for 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine?
The canonical SMILES for 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine is CC(N)Cc1sc2ccccc2c1CN1CCCC1.
What is the InChIKey of 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine?
The InChIKey is OFEBVDXQVDUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-12(17)10-16-14(11-18-8-4-5-9-18)13-6-2-3-7-15(13)19-16/h2-3,6-7,12H,4-5,8-11,17H2,1H3.
What are the key properties of 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine?
1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine has a molecular weight of 274.43 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(pyrrolidin-1-ylmethyl)-1-benzothiophen-2-yl]propan-2-amine is sourced from PubChem (CID 46785337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).