N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine

C13H24N2O2S — CID 66406766

IUPACN-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(CCCS(=O)(=O)CC)c1
InChIInChI=1S/C13H24N2O2S/c1-3-7-14-11-13-6-9-15(12-13)8-5-10-18(16,17)4-2/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3
InChIKeyVFQONQAPQPMHAT-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.81
Rot. Bonds9

About N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine

N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine (PubChem CID 66406766) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine
PubChem CID66406766
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccn(CCCS(=O)(=O)CC)c1
InChIInChI=1S/C13H24N2O2S/c1-3-7-14-11-13-6-9-15(12-13)8-5-10-18(16,17)4-2/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3
InChIKeyVFQONQAPQPMHAT-UHFFFAOYSA-N
XLogP1.81
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3-methoxypropyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404929
N-[(1-butylpyrrol-3-yl)methyl]-2-methoxyethanamine
CID 66406021
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098
N-[[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404940
3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile
CID 66399043
2-methoxy-N-[[1-(3-methoxypropyl)pyrrol-3-yl]methyl]ethanamine
CID 66404198
N-[[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405935
2-ethoxy-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66399050
6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine
CID 103527657
1-(4-methylpiperazin-1-yl)-2-[3-(propylaminomethyl)pyrrol-1-yl]ethanone
CID 66404328
methanesulfonic acid;1-pentyl-3-propylpyrrole
CID 175874652
N-[[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66405543

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine (CID 66406766) is N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine is CCCNCc1ccn(CCCS(=O)(=O)CC)c1.
What is the InChIKey of N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine?
The InChIKey is VFQONQAPQPMHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-3-7-14-11-13-6-9-15(12-13)8-5-10-18(16,17)4-2/h6,9,12,14H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine?
N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine has a molecular weight of 272.41 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-ethylsulfonylpropyl)pyrrol-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 66406766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).