N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide

C13H22N2O3S — CID 55175265

IUPACN-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)Cc1cccc(CN)c1
InChIInChI=1S/C13H22N2O3S/c1-3-18-7-8-19(16,17)15(2)11-13-6-4-5-12(9-13)10-14/h4-6,9H,3,7-8,10-11,14H2,1-2H3
InChIKeyYGQMVFYSAYPTQV-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.94
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide

N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide (PubChem CID 55175265) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
PubChem CID55175265
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide
SMILESCCOCCS(=O)(=O)N(C)Cc1cccc(CN)c1
InChIInChI=1S/C13H22N2O3S/c1-3-18-7-8-19(16,17)15(2)11-13-6-4-5-12(9-13)10-14/h4-6,9H,3,7-8,10-11,14H2,1-2H3
InChIKeyYGQMVFYSAYPTQV-UHFFFAOYSA-N
XLogP0.94
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.94
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 N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide (CID 55175265) is N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide is CCOCCS(=O)(=O)N(C)Cc1cccc(CN)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
The InChIKey is YGQMVFYSAYPTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-3-18-7-8-19(16,17)15(2)11-13-6-4-5-12(9-13)10-14/h4-6,9H,3,7-8,10-11,14H2,1-2H3.
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide?
N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-2-ethoxy-N-methylethanesulfonamide is sourced from PubChem (CID 55175265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).