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

C16H20N2S — CID 79228447

IUPAC1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(CC2Cc3ccccc3S2)c1
InChIInChI=1S/C16H20N2S/c1-2-15(17)13-7-8-18(10-13)11-14-9-12-5-3-4-6-16(12)19-14/h3-8,10,14-15H,2,9,11,17H2,1H3
InChIKeyLQHFEBIMPQKIMW-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.61
Rot. Bonds4

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

1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine (PubChem CID 79228447) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine
PubChem CID79228447
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(CC2Cc3ccccc3S2)c1
InChIInChI=1S/C16H20N2S/c1-2-15(17)13-7-8-18(10-13)11-14-9-12-5-3-4-6-16(12)19-14/h3-8,10,14-15H,2,9,11,17H2,1H3
InChIKeyLQHFEBIMPQKIMW-UHFFFAOYSA-N
XLogP3.61
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79228938
1-[1-(2,3-dihydro-1-benzofuran-2-ylmethyl)pyrrol-3-yl]propan-1-amine
CID 79104785
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-ethylimidazol-2-one
CID 80582050
1-[1-[(2-fluorophenyl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104946
2-(propan-2-yloxymethyl)-2,3-dihydro-1-benzothiophene
CID 79404000
N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-3-amine
CID 79319379
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylpentan-2-amine
CID 79228415
1-(2,3-dihydro-1-benzothiophen-2-yl)-4-methylpentan-2-amine
CID 79223273
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylpentan-2-amine
CID 79228408
4-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2,2,6,6-tetramethylmorpholine
CID 102745315
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrazol-3-amine
CID 79222952

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine (CID 79228447) is 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine is CCC(N)c1ccn(CC2Cc3ccccc3S2)c1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine?
The InChIKey is LQHFEBIMPQKIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-2-15(17)13-7-8-18(10-13)11-14-9-12-5-3-4-6-16(12)19-14/h3-8,10,14-15H,2,9,11,17H2,1H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine?
1-[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)pyrrol-3-yl]propan-1-amine has a molecular weight of 272.42 g/mol, XLogP of 3.61, 4 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]propan-1-amine is sourced from PubChem (CID 79228447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).