2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide

C15H26N2O2S — CID 106335316

IUPAC2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H26N2O2S/c1-15(2,3)14-8-6-13(7-9-14)12-16-10-11-20(18,19)17(4)5/h6-9,16H,10-12H2,1-5H3
InChIKeyPWEZPCNKPZOPSE-UHFFFAOYSA-N
MW298.45 g/mol
LogP1.97
Rot. Bonds6

About 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide

2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106335316) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide
PubChem CID106335316
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC Name2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H26N2O2S/c1-15(2,3)14-8-6-13(7-9-14)12-16-10-11-20(18,19)17(4)5/h6-9,16H,10-12H2,1-5H3
InChIKeyPWEZPCNKPZOPSE-UHFFFAOYSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]ethanesulfonamide
CID 43552018
N,N-dimethyl-2-[(4-propan-2-ylphenyl)methylamino]ethanesulfonamide
CID 106335225
2-[[4-(methoxymethyl)phenyl]methylamino]-N,N-dimethylethanesulfonamide
CID 106335084
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]ethanesulfonamide
CID 106335032
2-[(5-tert-butylthiophen-2-yl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335429
2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335652
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335376
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335720
N-[(4-tert-butylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632527
N'-[(4-tert-butylphenyl)methyl]-N-methylbutane-1,4-diamine
CID 115201880
N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide (CID 106335316) is 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is PWEZPCNKPZOPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-15(2,3)14-8-6-13(7-9-14)12-16-10-11-20(18,19)17(4)5/h6-9,16H,10-12H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide?
2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 298.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106335316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).