3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide

C13H22N2O3S — CID 81067596

IUPAC3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1ccc(C)c(CN)c1
InChIInChI=1S/C13H22N2O3S/c1-4-18-8-7-15(3)19(16,17)13-6-5-11(2)12(9-13)10-14/h5-6,9H,4,7-8,10,14H2,1-3H3
InChIKeyDJMAAHWSHPNAPE-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.11
Rot. Bonds7

About 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide

3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide (PubChem CID 81067596) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
PubChem CID81067596
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide
SMILESCCOCCN(C)S(=O)(=O)c1ccc(C)c(CN)c1
InChIInChI=1S/C13H22N2O3S/c1-4-18-8-7-15(3)19(16,17)13-6-5-11(2)12(9-13)10-14/h5-6,9H,4,7-8,10,14H2,1-3H3
InChIKeyDJMAAHWSHPNAPE-UHFFFAOYSA-N
XLogP1.11
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide (CID 81067596) is 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide is CCOCCN(C)S(=O)(=O)c1ccc(C)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide?
The InChIKey is DJMAAHWSHPNAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-18-8-7-15(3)19(16,17)13-6-5-11(2)12(9-13)10-14/h5-6,9H,4,7-8,10,14H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide?
3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-ethoxyethyl)-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 81067596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).