4-(diethylaminomethyl)-5-methylbenzene-1,2-diol

C12H19NO2 — CID 23591531

IUPAC4-(diethylaminomethyl)-5-methylbenzene-1,2-diol
SMILESCCN(CC)Cc1cc(O)c(O)cc1C
InChIInChI=1S/C12H19NO2/c1-4-13(5-2)8-10-7-12(15)11(14)6-9(10)3/h6-7,14-15H,4-5,8H2,1-3H3
InChIKeyDFRKBLAEOVFBHO-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.25
Rot. Bonds4

About 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol

4-(diethylaminomethyl)-5-methylbenzene-1,2-diol (PubChem CID 23591531) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(diethylaminomethyl)-5-methylbenzene-1,2-diol
PubChem CID23591531
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name4-(diethylaminomethyl)-5-methylbenzene-1,2-diol
SMILESCCN(CC)Cc1cc(O)c(O)cc1C
InChIInChI=1S/C12H19NO2/c1-4-13(5-2)8-10-7-12(15)11(14)6-9(10)3/h6-7,14-15H,4-5,8H2,1-3H3
InChIKeyDFRKBLAEOVFBHO-UHFFFAOYSA-N
XLogP2.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-5-methylbenzene-1,2-diol
CID 66591490
4-[(4,5-dihydroxy-2-methylphenyl)methyl]-5-methylbenzene-1,2-diol
CID 22925792
N-ethyl-N-[(3-methylnaphthalen-2-yl)methyl]ethanamine
CID 1388399
4-methyl-5-prop-2-enylbenzene-1,2-diol
CID 12635732
4-(diethylaminomethyl)-2,6-dimethylphenol
CID 15576438
2,4,6-tris(diethylaminomethyl)phenol
CID 18544187
4-(2-ethylbutyl)-5-methylbenzene-1,2-diol
CID 91183169
N-[[5-[bis(2-methylpropyl)phosphanylmethyl]-2,4-dimethylphenyl]methyl]-N-ethylethanamine
CID 134905233
2-fluoro-4-[[hydroxy(methyl)amino]methyl]-5-methylphenol
CID 84769622
2-[[cyclopropylmethyl(ethyl)amino]methyl]-5-methyl-4-propan-2-ylphenol
CID 86940060
N-[(2,3-dimethylphenyl)methyl]-N-ethylethanamine
CID 12587583
1-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78963628

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol?
The IUPAC name of 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol (CID 23591531) is 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol.
What is the SMILES notation for 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol?
The canonical SMILES for 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol is CCN(CC)Cc1cc(O)c(O)cc1C.
What is the InChIKey of 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol?
The InChIKey is DFRKBLAEOVFBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-13(5-2)8-10-7-12(15)11(14)6-9(10)3/h6-7,14-15H,4-5,8H2,1-3H3.
What are the key properties of 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol?
4-(diethylaminomethyl)-5-methylbenzene-1,2-diol has a molecular weight of 209.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-5-methylbenzene-1,2-diol is sourced from PubChem (CID 23591531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).