4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol

C12H19NO2S — CID 115640024

IUPAC4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
SMILESCSCCC(C)NCc1ccc(O)cc1O
InChIInChI=1S/C12H19NO2S/c1-9(5-6-16-2)13-8-10-3-4-11(14)7-12(10)15/h3-4,7,9,13-15H,5-6,8H2,1-2H3
InChIKeyJXDDMFXLGVXPEP-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.33
Rot. Bonds6

About 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol

4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol (PubChem CID 115640024) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
PubChem CID115640024
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol
SMILESCSCCC(C)NCc1ccc(O)cc1O
InChIInChI=1S/C12H19NO2S/c1-9(5-6-16-2)13-8-10-3-4-11(14)7-12(10)15/h3-4,7,9,13-15H,5-6,8H2,1-2H3
InChIKeyJXDDMFXLGVXPEP-UHFFFAOYSA-N
XLogP2.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(heptan-2-ylamino)methyl]benzene-1,3-diol
CID 43572707
3-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,2-diol
CID 115978637
4-methylsulfanyl-N-[(2,4,5-trifluorophenyl)methyl]butan-2-amine
CID 103793144
4-[(1-cyclopropylpropan-2-ylamino)methyl]benzene-1,3-diol
CID 63989718
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43693190
4-[[1-(4-bromophenyl)propan-2-ylamino]methyl]benzene-1,3-diol
CID 43695780
2-chloro-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115907627
2,6-dimethyl-4-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 113477091
4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43712851
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171
N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640064
N-(1-benzofuran-3-ylmethyl)-4-methylsulfanylbutan-2-amine
CID 115750426

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol (CID 115640024) is 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol is CSCCC(C)NCc1ccc(O)cc1O.
What is the InChIKey of 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol?
The InChIKey is JXDDMFXLGVXPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(5-6-16-2)13-8-10-3-4-11(14)7-12(10)15/h3-4,7,9,13-15H,5-6,8H2,1-2H3.
What are the key properties of 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol?
4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol has a molecular weight of 241.36 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylbutan-2-ylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 115640024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).