4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline

C12H20N2O2S — CID 43807519

IUPAC4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline
SMILESCCS(=O)(=O)CCN(C)c1ccc(CN)cc1
InChIInChI=1S/C12H20N2O2S/c1-3-17(15,16)9-8-14(2)12-6-4-11(10-13)5-7-12/h4-7H,3,8-10,13H2,1-2H3
InChIKeyURMSTIIUWMAOES-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.02
Rot. Bonds6

About 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline

4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline (PubChem CID 43807519) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline
PubChem CID43807519
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline
SMILESCCS(=O)(=O)CCN(C)c1ccc(CN)cc1
InChIInChI=1S/C12H20N2O2S/c1-3-17(15,16)9-8-14(2)12-6-4-11(10-13)5-7-12/h4-7H,3,8-10,13H2,1-2H3
InChIKeyURMSTIIUWMAOES-UHFFFAOYSA-N
XLogP1.02
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline
CID 43807520
4-[[4-(aminomethyl)phenyl]methyl-methylamino]benzenesulfonamide
CID 60921703
4-(aminomethyl)-N-(4-ethylsulfonylphenyl)-N-methylaniline
CID 62971157
4-(aminomethyl)-N-(2-tert-butylsulfonylethyl)-N-ethylaniline
CID 106722660
N-methyl-4-(methylaminomethyl)-N-(2-methylsulfonylethyl)aniline
CID 79849570
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-2-methylsulfonylethanamine
CID 54939511
1-N-[4-(aminomethyl)phenyl]-4-N-ethyl-4-N-methylbenzene-1,4-diamine
CID 163910890
N-[4-(aminomethyl)phenyl]-2-methyl-N-propylpropane-2-sulfonamide
CID 63687286
[4-(3-ethylsulfonylpropoxy)phenyl]methanamine
CID 64697792
4-(aminomethyl)-N,N-dimethylaniline;methane;dihydrochloride
CID 123134602
4-(aminomethyl)-N-[2-(3-fluorophenyl)ethyl]-N-methylaniline
CID 117041691
N-[[4-(aminomethyl)phenyl]methyl]-N-methylpropan-1-amine
CID 43270951

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline?
The IUPAC name of 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline (CID 43807519) is 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline.
What is the SMILES notation for 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline?
The canonical SMILES for 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline is CCS(=O)(=O)CCN(C)c1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline?
The InChIKey is URMSTIIUWMAOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-3-17(15,16)9-8-14(2)12-6-4-11(10-13)5-7-12/h4-7H,3,8-10,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline?
4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline has a molecular weight of 256.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline is sourced from PubChem (CID 43807519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).