3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol

C14H23NO2S — CID 113357920

IUPAC3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol
SMILESCCC(CC)(CNCc1cccc(O)c1O)SC
InChIInChI=1S/C14H23NO2S/c1-4-14(5-2,18-3)10-15-9-11-7-6-8-12(16)13(11)17/h6-8,15-17H,4-5,9-10H2,1-3H3
InChIKeyNPGQAJCARAEJIO-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.11
Rot. Bonds7

About 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol

3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol (PubChem CID 113357920) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol
PubChem CID113357920
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol
SMILESCCC(CC)(CNCc1cccc(O)c1O)SC
InChIInChI=1S/C14H23NO2S/c1-4-14(5-2,18-3)10-15-9-11-7-6-8-12(16)13(11)17/h6-8,15-17H,4-5,9-10H2,1-3H3
InChIKeyNPGQAJCARAEJIO-UHFFFAOYSA-N
XLogP3.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol with MolForge

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Related Compounds

2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol
CID 103948928
N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 113243609
2-ethyl-N-(1H-indol-4-ylmethyl)-2-methylsulfanylbutan-1-amine
CID 103702107
2-ethyl-N-[(2-fluorophenyl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702098
3-[[(2-methyl-2-phenylpropyl)amino]methyl]benzene-1,2-diol
CID 61318092
N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702078
2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 103702186
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]benzene-1,2-diol
CID 106173037
3-[(2,3-dihydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 113357962
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613
2-ethyl-N-(furan-2-ylmethyl)-2-methylsulfanylbutan-1-amine
CID 115656634

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol (CID 113357920) is 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol is CCC(CC)(CNCc1cccc(O)c1O)SC.
What is the InChIKey of 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol?
The InChIKey is NPGQAJCARAEJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-4-14(5-2,18-3)10-15-9-11-7-6-8-12(16)13(11)17/h6-8,15-17H,4-5,9-10H2,1-3H3.
What are the key properties of 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol?
3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol has a molecular weight of 269.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 113357920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).