4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol

C13H21NO2S — CID 113429527

IUPAC4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
SMILESCc1ccc(O)c(C(C)NC(C)CS(C)=O)c1
InChIInChI=1S/C13H21NO2S/c1-9-5-6-13(15)12(7-9)11(3)14-10(2)8-17(4)16/h5-7,10-11,14-15H,8H2,1-4H3
InChIKeyPTZOGMSTAVEPIP-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.12
Rot. Bonds5

About 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol

4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol (PubChem CID 113429527) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
PubChem CID113429527
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
SMILESCc1ccc(O)c(C(C)NC(C)CS(C)=O)c1
InChIInChI=1S/C13H21NO2S/c1-9-5-6-13(15)12(7-9)11(3)14-10(2)8-17(4)16/h5-7,10-11,14-15H,8H2,1-4H3
InChIKeyPTZOGMSTAVEPIP-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
CID 104584218
4-methyl-2-[1-(4-phenylbutan-2-ylamino)ethyl]phenol
CID 43504749
ethyl 2-[1-(2-hydroxy-5-methylphenyl)ethylamino]propanoate
CID 54960179
2-[1-(2-hydroxy-5-methylphenyl)ethylamino]-N,N,4-trimethylpentanamide
CID 43675117
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
N-ethyl-2-[1-(2-hydroxy-5-methylphenyl)ethylamino]propanamide
CID 43574263
4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol
CID 81405986
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
(2S)-2-[1-(2,5-dimethylphenyl)ethylamino]propan-1-ol
CID 103788966
2-[1-[[2-(dimethylamino)-2-methylpropyl]amino]ethyl]-4-methylphenol
CID 43504729
N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylsulfinylbutan-2-amine
CID 115893267

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol?
The IUPAC name of 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol (CID 113429527) is 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol.
What is the SMILES notation for 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol?
The canonical SMILES for 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol is Cc1ccc(O)c(C(C)NC(C)CS(C)=O)c1.
What is the InChIKey of 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol?
The InChIKey is PTZOGMSTAVEPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-9-5-6-13(15)12(7-9)11(3)14-10(2)8-17(4)16/h5-7,10-11,14-15H,8H2,1-4H3.
What are the key properties of 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol?
4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol has a molecular weight of 255.38 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol is sourced from PubChem (CID 113429527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).