2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide

C12H20N2O4S — CID 106335720

IUPAC2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCOc1cc(CNCCS(=O)(=O)N(C)C)ccc1O
InChIInChI=1S/C12H20N2O4S/c1-14(2)19(16,17)7-6-13-9-10-4-5-11(15)12(8-10)18-3/h4-5,8,13,15H,6-7,9H2,1-3H3
InChIKeyMXSUKVVFIJMMLL-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.38
Rot. Bonds7

About 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide

2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide (PubChem CID 106335720) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide
PubChem CID106335720
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide
SMILESCOc1cc(CNCCS(=O)(=O)N(C)C)ccc1O
InChIInChI=1S/C12H20N2O4S/c1-14(2)19(16,17)7-6-13-9-10-4-5-11(15)12(8-10)18-3/h4-5,8,13,15H,6-7,9H2,1-3H3
InChIKeyMXSUKVVFIJMMLL-UHFFFAOYSA-N
XLogP0.38
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 54932020
2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
CID 115978630
4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
CID 106840868
4-[(4-hydroxy-3-methoxyphenyl)methylamino]butanamide
CID 60865183
2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
tert-butyl N-[2-[(4-hydroxy-3-methoxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953303
4-[[2-[ethyl(propyl)amino]ethylamino]methyl]-2-methoxyphenol
CID 103953654
4-[[4-(diethylamino)butylamino]methyl]-2-methoxyphenol
CID 82364248
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
2-[(4-bromo-3-chlorophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335652
2-methoxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28657716
4-[[(4-bromophenyl)methylamino]methyl]-2-methoxyphenol
CID 60735101

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide (CID 106335720) is 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide is COc1cc(CNCCS(=O)(=O)N(C)C)ccc1O.
What is the InChIKey of 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide?
The InChIKey is MXSUKVVFIJMMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-14(2)19(16,17)7-6-13-9-10-4-5-11(15)12(8-10)18-3/h4-5,8,13,15H,6-7,9H2,1-3H3.
What are the key properties of 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide?
2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide has a molecular weight of 288.37 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxyphenyl)methylamino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 106335720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).