5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol

C12H19NO4 — CID 163959970

IUPAC5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol
SMILESCCc1c(O)c(O)c(C)c(O)c1OC(C)CN
InChIInChI=1S/C12H19NO4/c1-4-8-11(16)9(14)7(3)10(15)12(8)17-6(2)5-13/h6,14-16H,4-5,13H2,1-3H3
InChIKeySGPOYOCUZVOHDU-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.40
Rot. Bonds4

About 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol

5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol (PubChem CID 163959970) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol.

Molecular Properties

Compound Name5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol
PubChem CID163959970
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol
SMILESCCc1c(O)c(O)c(C)c(O)c1OC(C)CN
InChIInChI=1S/C12H19NO4/c1-4-8-11(16)9(14)7(3)10(15)12(8)17-6(2)5-13/h6,14-16H,4-5,13H2,1-3H3
InChIKeySGPOYOCUZVOHDU-UHFFFAOYSA-N
XLogP1.40
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-diethyl-3,5-dimethyl-4-propan-2-yloxyphenol
CID 162375100
3-ethyl-5,6-dimethylbenzene-1,2,4-triol
CID 130033537
3-ethyl-2,5,6-trimethyl-4-[(6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxyphenol
CID 162459645
2,3,5,6-tetraethyl-4-propan-2-yloxyphenol
CID 162375098
2-ethyl-3,6-dimethyl-4-propan-2-yloxyphenol
CID 162375132
4-chloro-2,6-diethyl-3,5-dimethylphenol
CID 175454218
2-(2,3-dimethylphenoxy)propan-1-amine
CID 22688786
2-methoxy-4,6-dimethylbenzene-1,3,5-triol
CID 86718657
3-butan-2-yl-6-ethylbenzene-1,2,4,5-tetrol
CID 165047027
3-ethyl-2-methyl-4-propan-2-yloxyphenol
CID 162375077
4-methoxy-2,5,6-trimethylbenzene-1,3-diol
CID 154393157
methyl 4-(4-aminobutan-2-yloxy)-5-chloro-3-hydroxy-2-methylbenzoate
CID 170422431

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol?
The IUPAC name of 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol (CID 163959970) is 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol.
What is the SMILES notation for 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol?
The canonical SMILES for 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol is CCc1c(O)c(O)c(C)c(O)c1OC(C)CN.
What is the InChIKey of 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol?
The InChIKey is SGPOYOCUZVOHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-8-11(16)9(14)7(3)10(15)12(8)17-6(2)5-13/h6,14-16H,4-5,13H2,1-3H3.
What are the key properties of 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol?
5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol has a molecular weight of 241.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminopropan-2-yloxy)-6-ethyl-3-methylbenzene-1,2,4-triol is sourced from PubChem (CID 163959970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).