1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine

C11H20N2O2S — CID 79105038

IUPAC1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(CCCS(C)(=O)=O)c1
InChIInChI=1S/C11H20N2O2S/c1-3-11(12)10-5-7-13(9-10)6-4-8-16(2,14)15/h5,7,9,11H,3-4,6,8,12H2,1-2H3
InChIKeyNSNRURAPUKSXRO-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.33
Rot. Bonds6

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

1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine (PubChem CID 79105038) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine
PubChem CID79105038
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine
SMILESCCC(N)c1ccn(CCCS(C)(=O)=O)c1
InChIInChI=1S/C11H20N2O2S/c1-3-11(12)10-5-7-13(9-10)6-4-8-16(2,14)15/h5,7,9,11H,3-4,6,8,12H2,1-2H3
InChIKeyNSNRURAPUKSXRO-UHFFFAOYSA-N
XLogP1.33
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine?
The IUPAC name of 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine (CID 79105038) is 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine is CCC(N)c1ccn(CCCS(C)(=O)=O)c1.
What is the InChIKey of 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine?
The InChIKey is NSNRURAPUKSXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-11(12)10-5-7-13(9-10)6-4-8-16(2,14)15/h5,7,9,11H,3-4,6,8,12H2,1-2H3.
What are the key properties of 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine?
1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine has a molecular weight of 244.36 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79105038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).