4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol

C16H19NO3 — CID 60873721

IUPAC4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol
SMILESCCOc1cccc(CNCc2ccc(O)cc2O)c1
InChIInChI=1S/C16H19NO3/c1-2-20-15-5-3-4-12(8-15)10-17-11-13-6-7-14(18)9-16(13)19/h3-9,17-19H,2,10-11H2,1H3
InChIKeyCBBLNSORAZMIOS-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.79
Rot. Bonds6

About 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol

4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol (PubChem CID 60873721) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol
PubChem CID60873721
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol
SMILESCCOc1cccc(CNCc2ccc(O)cc2O)c1
InChIInChI=1S/C16H19NO3/c1-2-20-15-5-3-4-12(8-15)10-17-11-13-6-7-14(18)9-16(13)19/h3-9,17-19H,2,10-11H2,1H3
InChIKeyCBBLNSORAZMIOS-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(3-ethoxyphenyl)methylamino]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-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylphenol
CID 63324515
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
2-[[(3-ethoxyphenyl)methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 51086135
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835
4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
CID 64680284
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 60615873
4-[[(3-ethoxyphenyl)methylamino]methyl]-5-methylfuran-2-carboxylic acid
CID 103240004
N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
CID 60873507
1-(3-ethoxyphenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408093

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol (CID 60873721) is 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol is CCOc1cccc(CNCc2ccc(O)cc2O)c1.
What is the InChIKey of 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol?
The InChIKey is CBBLNSORAZMIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-20-15-5-3-4-12(8-15)10-17-11-13-6-7-14(18)9-16(13)19/h3-9,17-19H,2,10-11H2,1H3.
What are the key properties of 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol?
4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol has a molecular weight of 273.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 60873721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).