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

C16H19NO3 — CID 43682277

IUPAC4-[(2-propoxyanilino)methyl]benzene-1,3-diol
SMILESCCCOc1ccccc1NCc1ccc(O)cc1O
InChIInChI=1S/C16H19NO3/c1-2-9-20-16-6-4-3-5-14(16)17-11-12-7-8-13(18)10-15(12)19/h3-8,10,17-19H,2,9,11H2,1H3
InChIKeyOGXOKKINVVOKMS-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.50
Rot. Bonds6

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

4-[(2-propoxyanilino)methyl]benzene-1,3-diol (PubChem CID 43682277) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[(2-propoxyanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2-propoxyanilino)methyl]benzene-1,3-diol
PubChem CID43682277
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[(2-propoxyanilino)methyl]benzene-1,3-diol
SMILESCCCOc1ccccc1NCc1ccc(O)cc1O
InChIInChI=1S/C16H19NO3/c1-2-9-20-16-6-4-3-5-14(16)17-11-12-7-8-13(18)10-15(12)19/h3-8,10,17-19H,2,9,11H2,1H3
InChIKeyOGXOKKINVVOKMS-UHFFFAOYSA-N
XLogP3.50
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.50
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

3-[(2-propoxyanilino)methyl]phenol
CID 43682286
4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
CID 21321428
N-[(5-bromo-2-fluorophenyl)methyl]-2-propoxyaniline
CID 43682226
2-fluoro-N-[(2-propoxyphenyl)methyl]aniline
CID 39360343
4-propoxybenzene-1,3-diol
CID 66563298
2-(3-phenylpropoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54801329
N-[(2-fluorophenyl)methyl]-2-pentoxyaniline
CID 83961637
4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol
CID 61075014
N-[(5-ethylfuran-2-yl)methyl]-2-propoxyaniline
CID 62346504
4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
CID 43724642
N-(4-hydroxyphenyl)-N'-(2-propoxyphenyl)oxamide
CID 163646977
2-[(2-ethoxyanilino)methyl]-4-methylphenol
CID 63323369

Frequently Asked Questions

What is the IUPAC name of 4-[(2-propoxyanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2-propoxyanilino)methyl]benzene-1,3-diol (CID 43682277) is 4-[(2-propoxyanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2-propoxyanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2-propoxyanilino)methyl]benzene-1,3-diol is CCCOc1ccccc1NCc1ccc(O)cc1O.
What is the InChIKey of 4-[(2-propoxyanilino)methyl]benzene-1,3-diol?
The InChIKey is OGXOKKINVVOKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-9-20-16-6-4-3-5-14(16)17-11-12-7-8-13(18)10-15(12)19/h3-8,10,17-19H,2,9,11H2,1H3.
What are the key properties of 4-[(2-propoxyanilino)methyl]benzene-1,3-diol?
4-[(2-propoxyanilino)methyl]benzene-1,3-diol has a molecular weight of 273.33 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-propoxyanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43682277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).