2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide

C13H22N2O3S — CID 106335084

IUPAC2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide
SMILESCOCc1ccc(CNCCS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H22N2O3S/c1-15(2)19(16,17)9-8-14-10-12-4-6-13(7-5-12)11-18-3/h4-7,14H,8-11H2,1-3H3
InChIKeySTMZBVQPYNKTBQ-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.81
Rot. Bonds8

About 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide

2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106335084) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide
PubChem CID106335084
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide
SMILESCOCc1ccc(CNCCS(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H22N2O3S/c1-15(2)19(16,17)9-8-14-10-12-4-6-13(7-5-12)11-18-3/h4-7,14H,8-11H2,1-3H3
InChIKeySTMZBVQPYNKTBQ-UHFFFAOYSA-N
XLogP0.81
TPSA58.64 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 ≤ 50.81
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

N,N-dimethyl-2-[(4-methylphenyl)methylamino]ethanesulfonamide
CID 106335849
2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335316
N,N-dimethyl-2-[(4-propan-2-ylphenyl)methylamino]ethanesulfonamide
CID 106335225
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335720
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide
CID 106335032
2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335652
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335376
methyl 5-[[2-(dimethylsulfamoyl)ethylamino]methyl]-1H-pyrrole-2-carboxylate
CID 106335639
N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309
2-[(5-ethylthiophen-2-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 114175013
N-[[4-(methoxymethyl)phenyl]methyl]-2-(2-methylphenyl)ethanamine
CID 79032661
N-[(4-chlorophenyl)methyl]-1-[4-(methoxymethyl)phenyl]methanamine
CID 60753020

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide (CID 106335084) is 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide is COCc1ccc(CNCCS(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is STMZBVQPYNKTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-15(2)19(16,17)9-8-14-10-12-4-6-13(7-5-12)11-18-3/h4-7,14H,8-11H2,1-3H3.
What are the key properties of 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide?
2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 0.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106335084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).