N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine

C10H18N2O2S — CID 66411958

IUPACN-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine
SMILESCCn1cccc1CNCCS(C)(=O)=O
InChIInChI=1S/C10H18N2O2S/c1-3-12-7-4-5-10(12)9-11-6-8-15(2,13)14/h4-5,7,11H,3,6,8-9H2,1-2H3
InChIKeyRAHQJPKMJYSOTJ-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.64
Rot. Bonds6

About N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine

N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine (PubChem CID 66411958) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine
PubChem CID66411958
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC NameN-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine
SMILESCCn1cccc1CNCCS(C)(=O)=O
InChIInChI=1S/C10H18N2O2S/c1-3-12-7-4-5-10(12)9-11-6-8-15(2,13)14/h4-5,7,11H,3,6,8-9H2,1-2H3
InChIKeyRAHQJPKMJYSOTJ-UHFFFAOYSA-N
XLogP0.64
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.64
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

3-[(1-ethylpyrrol-2-yl)methylamino]propane-1-sulfonamide
CID 66443623
N-[2-[(1-ethylpyrrol-2-yl)methylamino]ethyl]acetamide
CID 66411108
N-[(1-ethylpyrrol-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66411495
N'-[(1-ethylpyrrol-2-yl)methyl]butane-1,4-diamine
CID 66411172
N-[(1-ethylpyrrol-2-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 66444811
N-[(1-ethylpyrrol-2-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 66411888
N-[(1-ethylpyrrol-2-yl)methyl]-2-thiophen-2-ylethanamine
CID 66411681
N-[4-[(1-ethylpyrrol-2-yl)methylamino]phenyl]methanesulfonamide
CID 66411151
3-[(1-ethylpyrrol-2-yl)methylamino]-N-propylpropanamide
CID 66443625
1-(1-ethylpyrrol-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 66411304
N-[(1-ethylpyrrol-2-yl)methyl]-3-phenoxypropan-1-amine
CID 66444605
[1-(2-methylsulfonylethyl)pyrrol-2-yl]methanol
CID 66398455

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine (CID 66411958) is N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine is CCn1cccc1CNCCS(C)(=O)=O.
What is the InChIKey of N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine?
The InChIKey is RAHQJPKMJYSOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-3-12-7-4-5-10(12)9-11-6-8-15(2,13)14/h4-5,7,11H,3,6,8-9H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine?
N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine has a molecular weight of 230.33 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-2-yl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 66411958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).