4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline

C13H22N2O2S — CID 43807520

IUPAC4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline
SMILESCCN(CCS(=O)(=O)CC)c1ccc(CN)cc1
InChIInChI=1S/C13H22N2O2S/c1-3-15(9-10-18(16,17)4-2)13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11,14H2,1-2H3
InChIKeyAKKKMOOXGNHDMW-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.41
Rot. Bonds7

About 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline

4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline (PubChem CID 43807520) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline.

Molecular Properties

Compound Name4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline
PubChem CID43807520
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline
SMILESCCN(CCS(=O)(=O)CC)c1ccc(CN)cc1
InChIInChI=1S/C13H22N2O2S/c1-3-15(9-10-18(16,17)4-2)13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11,14H2,1-2H3
InChIKeyAKKKMOOXGNHDMW-UHFFFAOYSA-N
XLogP1.41
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.41
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-(2-tert-butylsulfonylethyl)-N-ethylaniline
CID 106722660
4-(aminomethyl)-N-(2-ethylsulfonylethyl)-N-methylaniline
CID 43807519
2-[4-(aminomethyl)-N-ethylanilino]ethanol
CID 43275884
4-(aminomethyl)-N-ethyl-N-octylaniline
CID 43275853
2-[4-(aminomethyl)-N-ethylanilino]acetamide
CID 43275827
4-(aminomethyl)-N-ethyl-N-(2-ethylbutyl)aniline
CID 43587074
4-(aminomethyl)-N-(3-methylbutyl)-N-propylaniline
CID 43275905
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-ethylaniline
CID 43253527
N'-(2-ethylsulfonylethyl)-N'-(4-methoxyphenyl)propane-1,3-diamine
CID 43807496
4-(2-aminoethylsulfonyl)-N,N-diethylaniline
CID 84708887
4-(aminomethyl)-N-ethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527344
N-[4-(aminomethyl)phenyl]-2-methyl-N-propylpropane-2-sulfonamide
CID 63687286

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline?
The IUPAC name of 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline (CID 43807520) is 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline.
What is the SMILES notation for 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline?
The canonical SMILES for 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline is CCN(CCS(=O)(=O)CC)c1ccc(CN)cc1.
What is the InChIKey of 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline?
The InChIKey is AKKKMOOXGNHDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-3-15(9-10-18(16,17)4-2)13-7-5-12(11-14)6-8-13/h5-8H,3-4,9-11,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline?
4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline has a molecular weight of 270.40 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-ethyl-N-(2-ethylsulfonylethyl)aniline is sourced from PubChem (CID 43807520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).