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

C15H17NO2S — CID 54880997

IUPAC4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCSc2ccccc2)c(O)c1
InChIInChI=1S/C15H17NO2S/c17-13-7-6-12(15(18)10-13)11-16-8-9-19-14-4-2-1-3-5-14/h1-7,10,16-18H,8-9,11H2
InChIKeyDUADLWZMHPZAKG-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.98
Rot. Bonds6

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

4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol (PubChem CID 54880997) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
PubChem CID54880997
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCSc2ccccc2)c(O)c1
InChIInChI=1S/C15H17NO2S/c17-13-7-6-12(15(18)10-13)11-16-8-9-19-14-4-2-1-3-5-14/h1-7,10,16-18H,8-9,11H2
InChIKeyDUADLWZMHPZAKG-UHFFFAOYSA-N
XLogP2.98
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
2-fluoro-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 112606611
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
2-[2-[(2-phenylsulfanylethylamino)methyl]phenyl]acetic acid
CID 115461678
2-bromo-6-[(2-phenylsulfanylethylamino)methyl]phenol
CID 61392182
2,6-dibromo-4-[(2-phenylsulfanylethylamino)methyl]phenol
CID 103603306
2-[[2-[2-[(2-hydroxyphenyl)methylamino]ethyldisulfanyl]ethylamino]methyl]phenol
CID 15574744
2-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
3-[(2,4-dihydroxyphenyl)methylamino]propanamide
CID 43553298
2-phenylsulfanyl-N-(pyrimidin-2-ylmethyl)ethanamine
CID 62698407
4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
CID 64680284

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol (CID 54880997) is 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol is Oc1ccc(CNCCSc2ccccc2)c(O)c1.
What is the InChIKey of 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol?
The InChIKey is DUADLWZMHPZAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c17-13-7-6-12(15(18)10-13)11-16-8-9-19-14-4-2-1-3-5-14/h1-7,10,16-18H,8-9,11H2.
What are the key properties of 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol?
4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol has a molecular weight of 275.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 54880997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).