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

C16H19NO3 — CID 43202064

IUPAC4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
SMILESCOc1ccccc1C(C)NCc1ccc(O)cc1O
InChIInChI=1S/C16H19NO3/c1-11(14-5-3-4-6-16(14)20-2)17-10-12-7-8-13(18)9-15(12)19/h3-9,11,17-19H,10H2,1-2H3
InChIKeyYIMPRADLHPBRFJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.96
Rot. Bonds5

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

4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol (PubChem CID 43202064) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
PubChem CID43202064
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
SMILESCOc1ccccc1C(C)NCc1ccc(O)cc1O
InChIInChI=1S/C16H19NO3/c1-11(14-5-3-4-6-16(14)20-2)17-10-12-7-8-13(18)9-15(12)19/h3-9,11,17-19H,10H2,1-2H3
InChIKeyYIMPRADLHPBRFJ-UHFFFAOYSA-N
XLogP2.96
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.96
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-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
(1S)-N-[(4-fluoro-2-methylphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81398001
(1R)-N-[(2-bromo-4-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 81386984
4-[1-[1-(2-methoxyphenyl)ethylamino]ethyl]benzene-1,3-diol
CID 43202083
4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 114331579
2-methoxy-5-[[1-(2-methoxyphenyl)ethylamino]methyl]phenol
CID 43180902
2-methoxy-4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 28624338
2-[[[(1R)-1-(2-bromophenyl)ethyl]amino]methyl]-5-methoxyphenol
CID 81379403
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 102615853
2-bromo-6-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81397811
6-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]pyridin-3-ol
CID 81396851

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol (CID 43202064) is 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol is COc1ccccc1C(C)NCc1ccc(O)cc1O.
What is the InChIKey of 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol?
The InChIKey is YIMPRADLHPBRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(14-5-3-4-6-16(14)20-2)17-10-12-7-8-13(18)9-15(12)19/h3-9,11,17-19H,10H2,1-2H3.
What are the key properties of 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol?
4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol has a molecular weight of 273.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 43202064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).