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

C16H19NO2 — CID 64680284

IUPAC4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
SMILESCCc1ccccc1CNCc1ccc(O)cc1O
InChIInChI=1S/C16H19NO2/c1-2-12-5-3-4-6-13(12)10-17-11-14-7-8-15(18)9-16(14)19/h3-9,17-19H,2,10-11H2,1H3
InChIKeyNWIAKKPHJOBXMH-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.95
Rot. Bonds5

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

4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol (PubChem CID 64680284) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
PubChem CID64680284
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol
SMILESCCc1ccccc1CNCc1ccc(O)cc1O
InChIInChI=1S/C16H19NO2/c1-2-12-5-3-4-6-13(12)10-17-11-14-7-8-15(18)9-16(14)19/h3-9,17-19H,2,10-11H2,1H3
InChIKeyNWIAKKPHJOBXMH-UHFFFAOYSA-N
XLogP2.95
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-ethylbenzene-1,3-diol
CID 17927
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-ethylbenzene-1,3-diol;methoxymethane
CID 70585876
4-[[(2-methoxy-3-pyridinyl)methylamino]methyl]benzene-1,3-diol
CID 54926945
4-[[(3-ethoxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 60873721
1-(4-bromo-2-fluorophenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 64681971
4-[(hydroxyamino)methyl]benzene-1,3-diol
CID 10261303
4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol
CID 28669626
1-(2-chloro-4-methylphenyl)-N-[(2-ethylphenyl)methyl]methanamine
CID 106862733
N-[(2-ethylphenyl)methyl]-2-fluoro-4-hydroxybenzamide
CID 103941364
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol (CID 64680284) is 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol is CCc1ccccc1CNCc1ccc(O)cc1O.
What is the InChIKey of 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol?
The InChIKey is NWIAKKPHJOBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-2-12-5-3-4-6-13(12)10-17-11-14-7-8-15(18)9-16(14)19/h3-9,17-19H,2,10-11H2,1H3.
What are the key properties of 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol?
4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol has a molecular weight of 257.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethylphenyl)methylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 64680284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).