(4-amino-2,3,6-trimethylphenyl) acetate

C11H15NO2 — CID 87545490

IUPAC(4-amino-2,3,6-trimethylphenyl) acetate
SMILESCC(=O)Oc1c(C)cc(N)c(C)c1C
InChIInChI=1S/C11H15NO2/c1-6-5-10(12)7(2)8(3)11(6)14-9(4)13/h5H,12H2,1-4H3
InChIKeyKYDBTUJBEOLFMK-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.12
Rot. Bonds1

About (4-amino-2,3,6-trimethylphenyl) acetate

(4-amino-2,3,6-trimethylphenyl) acetate (PubChem CID 87545490) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is (4-amino-2,3,6-trimethylphenyl) acetate.

Molecular Properties

Compound Name(4-amino-2,3,6-trimethylphenyl) acetate
PubChem CID87545490
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name(4-amino-2,3,6-trimethylphenyl) acetate
SMILESCC(=O)Oc1c(C)cc(N)c(C)c1C
InChIInChI=1S/C11H15NO2/c1-6-5-10(12)7(2)8(3)11(6)14-9(4)13/h5H,12H2,1-4H3
InChIKeyKYDBTUJBEOLFMK-UHFFFAOYSA-N
XLogP2.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-amino-2,4,6-trimethylphenyl) acetate
CID 10797860
(2,3,6-trimethyl-4-nitrophenyl) acetate
CID 87545225
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
(4-amino-2-chloro-6-methylphenyl) acetate
CID 143294448
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
(3-amino-4-methylphenyl) acetate
CID 66838768
(3-bromo-2,6-dimethylphenyl) acetate
CID 154301591
[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate
CID 140978256
(3-but-2-ynyl-2,4,6-trimethylphenyl) acetate
CID 134995280
2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid
CID 50882921

Frequently Asked Questions

What is the IUPAC name of (4-amino-2,3,6-trimethylphenyl) acetate?
The IUPAC name of (4-amino-2,3,6-trimethylphenyl) acetate (CID 87545490) is (4-amino-2,3,6-trimethylphenyl) acetate.
What is the SMILES notation for (4-amino-2,3,6-trimethylphenyl) acetate?
The canonical SMILES for (4-amino-2,3,6-trimethylphenyl) acetate is CC(=O)Oc1c(C)cc(N)c(C)c1C.
What is the InChIKey of (4-amino-2,3,6-trimethylphenyl) acetate?
The InChIKey is KYDBTUJBEOLFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-6-5-10(12)7(2)8(3)11(6)14-9(4)13/h5H,12H2,1-4H3.
What are the key properties of (4-amino-2,3,6-trimethylphenyl) acetate?
(4-amino-2,3,6-trimethylphenyl) acetate has a molecular weight of 193.25 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2,3,6-trimethylphenyl) acetate is sourced from PubChem (CID 87545490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).