1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine

C17H22N2S — CID 79228938

IUPAC1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(CC2Cc3ccccc3S2)c1
InChIInChI=1S/C17H22N2S/c1-2-5-16(18)14-8-9-19(11-14)12-15-10-13-6-3-4-7-17(13)20-15/h3-4,6-9,11,15-16H,2,5,10,12,18H2,1H3
InChIKeySVWNNCQYJYLKOI-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.01
Rot. Bonds5

About 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine

1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine (PubChem CID 79228938) has the molecular formula C17H22N2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine
PubChem CID79228938
Molecular FormulaC17H22N2S
Molecular Weight286.44 g/mol
Exact Mass286.15
IUPAC Name1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(CC2Cc3ccccc3S2)c1
InChIInChI=1S/C17H22N2S/c1-2-5-16(18)14-8-9-19(11-14)12-15-10-13-6-3-4-7-17(13)20-15/h3-4,6-9,11,15-16H,2,5,10,12,18H2,1H3
InChIKeySVWNNCQYJYLKOI-UHFFFAOYSA-N
XLogP4.01
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine (CID 79228938) is 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(CC2Cc3ccccc3S2)c1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine?
The InChIKey is SVWNNCQYJYLKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2S/c1-2-5-16(18)14-8-9-19(11-14)12-15-10-13-6-3-4-7-17(13)20-15/h3-4,6-9,11,15-16H,2,5,10,12,18H2,1H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine?
1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine has a molecular weight of 286.44 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79228938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).