2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine

C16H30N2O2S — CID 106717790

IUPAC2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine
SMILESCCCNC(c1ccn(CCS(=O)(=O)CCC)c1)C(C)C
InChIInChI=1S/C16H30N2O2S/c1-5-8-17-16(14(3)4)15-7-9-18(13-15)10-12-21(19,20)11-6-2/h7,9,13-14,16-17H,5-6,8,10-12H2,1-4H3
InChIKeyABHNQLBAPADJED-UHFFFAOYSA-N
MW314.50 g/mol
LogP3.01
Rot. Bonds10

About 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine

2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine (PubChem CID 106717790) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine
PubChem CID106717790
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine
SMILESCCCNC(c1ccn(CCS(=O)(=O)CCC)c1)C(C)C
InChIInChI=1S/C16H30N2O2S/c1-5-8-17-16(14(3)4)15-7-9-18(13-15)10-12-21(19,20)11-6-2/h7,9,13-14,16-17H,5-6,8,10-12H2,1-4H3
InChIKeyABHNQLBAPADJED-UHFFFAOYSA-N
XLogP3.01
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine?
The IUPAC name of 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine (CID 106717790) is 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine is CCCNC(c1ccn(CCS(=O)(=O)CCC)c1)C(C)C.
What is the InChIKey of 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine?
The InChIKey is ABHNQLBAPADJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-5-8-17-16(14(3)4)15-7-9-18(13-15)10-12-21(19,20)11-6-2/h7,9,13-14,16-17H,5-6,8,10-12H2,1-4H3.
What are the key properties of 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine?
2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine has a molecular weight of 314.50 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 106717790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).