4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol

C15H17NO3 — CID 114331579

IUPAC4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCc1ccccc1O)c1ccc(O)cc1O
InChIInChI=1S/C15H17NO3/c1-10(13-7-6-12(17)8-15(13)19)16-9-11-4-2-3-5-14(11)18/h2-8,10,16-19H,9H2,1H3
InChIKeyPVENDEDXDWKQED-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.65
Rot. Bonds4

About 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol

4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol (PubChem CID 114331579) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
PubChem CID114331579
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
SMILESCC(NCc1ccccc1O)c1ccc(O)cc1O
InChIInChI=1S/C15H17NO3/c1-10(13-7-6-12(17)8-15(13)19)16-9-11-4-2-3-5-14(11)18/h2-8,10,16-19H,9H2,1H3
InChIKeyPVENDEDXDWKQED-UHFFFAOYSA-N
XLogP2.65
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171
4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43202064
2-[1-[(2-ethylphenyl)methylamino]ethyl]-5-methoxyphenol
CID 64682826
4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol
CID 60735142
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol
CID 55029885
4-[1-(2-ethylanilino)ethyl]benzene-1,3-diol
CID 43195633
2-[1-[(2-chlorophenyl)methylamino]ethyl]-5-fluorophenol
CID 63065290
2-[[1-(4-bromo-2-chlorophenyl)ethylamino]methyl]phenol
CID 114331621
2-[(1-phenylethylamino)methyl]phenol
CID 3669487

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol (CID 114331579) is 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol is CC(NCc1ccccc1O)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol?
The InChIKey is PVENDEDXDWKQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(13-7-6-12(17)8-15(13)19)16-9-11-4-2-3-5-14(11)18/h2-8,10,16-19H,9H2,1H3.
What are the key properties of 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol?
4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol has a molecular weight of 259.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 114331579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).