4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol

C12H19NO2S — CID 115654121

IUPAC4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol
SMILESCc1cc(O)c(CNCCS(C)=O)cc1C
InChIInChI=1S/C12H19NO2S/c1-9-6-11(12(14)7-10(9)2)8-13-4-5-16(3)15/h6-7,13-14H,4-5,8H2,1-3H3
InChIKeyLRBKNWDMJOFKRK-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.48
Rot. Bonds5

About 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol

4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol (PubChem CID 115654121) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol.

Molecular Properties

Compound Name4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol
PubChem CID115654121
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol
SMILESCc1cc(O)c(CNCCS(C)=O)cc1C
InChIInChI=1S/C12H19NO2S/c1-9-6-11(12(14)7-10(9)2)8-13-4-5-16(3)15/h6-7,13-14H,4-5,8H2,1-3H3
InChIKeyLRBKNWDMJOFKRK-UHFFFAOYSA-N
XLogP1.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-methylsulfinylethylamino)methyl]benzene-1,2-diol
CID 115978628
N-[(3,4-dimethylphenyl)methyl]-2-[(S)-methylsulfinyl]ethanamine
CID 97070832
2-methylsulfinyl-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 115632669
2-[(2-cyclopropylethylamino)methyl]-4,5-dimethylphenol
CID 115656460
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
CID 115978630
2-methyl-6-[(3-methylsulfinylpropylamino)methyl]phenol
CID 115907587
2-methylsulfinyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 115632551
N-[(2,3-difluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115632625
4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
CID 103953538
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632586

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol?
The IUPAC name of 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol (CID 115654121) is 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol.
What is the SMILES notation for 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol?
The canonical SMILES for 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol is Cc1cc(O)c(CNCCS(C)=O)cc1C.
What is the InChIKey of 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol?
The InChIKey is LRBKNWDMJOFKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9-6-11(12(14)7-10(9)2)8-13-4-5-16(3)15/h6-7,13-14H,4-5,8H2,1-3H3.
What are the key properties of 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol?
4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol has a molecular weight of 241.36 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(2-methylsulfinylethylamino)methyl]phenol is sourced from PubChem (CID 115654121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).