1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine

C15H20N2S — CID 79228556

IUPAC1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(CCSc2ccccc2)c1
InChIInChI=1S/C15H20N2S/c1-2-15(16)13-8-9-17(12-13)10-11-18-14-6-4-3-5-7-14/h3-9,12,15H,2,10-11,16H2,1H3
InChIKeyCINZBUSMNZNZLV-UHFFFAOYSA-N
MW260.41 g/mol
LogP3.69
Rot. Bonds6

About 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine

1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine (PubChem CID 79228556) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine
PubChem CID79228556
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(CCSc2ccccc2)c1
InChIInChI=1S/C15H20N2S/c1-2-15(16)13-8-9-17(12-13)10-11-18-14-6-4-3-5-7-14/h3-9,12,15H,2,10-11,16H2,1H3
InChIKeyCINZBUSMNZNZLV-UHFFFAOYSA-N
XLogP3.69
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine?
The IUPAC name of 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine (CID 79228556) is 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine is CCC(N)c1ccn(CCSc2ccccc2)c1.
What is the InChIKey of 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine?
The InChIKey is CINZBUSMNZNZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c1-2-15(16)13-8-9-17(12-13)10-11-18-14-6-4-3-5-7-14/h3-9,12,15H,2,10-11,16H2,1H3.
What are the key properties of 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine?
1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine has a molecular weight of 260.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79228556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).