[2,6-dimethyl-4-(propanoylamino)phenyl] acetate

C13H17NO3 — CID 22905662

IUPAC[2,6-dimethyl-4-(propanoylamino)phenyl] acetate
SMILESCCC(=O)Nc1cc(C)c(OC(C)=O)c(C)c1
InChIInChI=1S/C13H17NO3/c1-5-12(16)14-11-6-8(2)13(9(3)7-11)17-10(4)15/h6-7H,5H2,1-4H3,(H,14,16)
InChIKeyVQKQFJRBVNDGGI-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.58
Rot. Bonds3

About [2,6-dimethyl-4-(propanoylamino)phenyl] acetate

[2,6-dimethyl-4-(propanoylamino)phenyl] acetate (PubChem CID 22905662) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [2,6-dimethyl-4-(propanoylamino)phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(propanoylamino)phenyl] acetate
PubChem CID22905662
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[2,6-dimethyl-4-(propanoylamino)phenyl] acetate
SMILESCCC(=O)Nc1cc(C)c(OC(C)=O)c(C)c1
InChIInChI=1S/C13H17NO3/c1-5-12(16)14-11-6-8(2)13(9(3)7-11)17-10(4)15/h6-7H,5H2,1-4H3,(H,14,16)
InChIKeyVQKQFJRBVNDGGI-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methyl-4-[2-methyl-4-(propanoylamino)phenyl]phenyl]propanamide
CID 4316551
3-[3,5-dimethyl-4-[[3-methyl-5-(propanoylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69315446
methyl 3-(4-methoxy-3,5-dimethylanilino)-3-oxopropanoate
CID 115174171
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
N-(3-fluoro-5-methylphenyl)propanamide
CID 79047082
N-(3-methyl-4-propoxyphenyl)propanamide
CID 130460979
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
5-(4-methoxy-3,5-dimethylanilino)-5-oxopentanoic acid
CID 115163818
(2,6-diethyl-4-methylphenyl) acetate
CID 68505166
N-(3-chloro-4,5-diethoxyphenyl)propanamide
CID 13343225
N-(3-chloro-5-formylphenyl)propanamide
CID 71813664

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-(propanoylamino)phenyl] acetate?
The IUPAC name of [2,6-dimethyl-4-(propanoylamino)phenyl] acetate (CID 22905662) is [2,6-dimethyl-4-(propanoylamino)phenyl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-(propanoylamino)phenyl] acetate?
The canonical SMILES for [2,6-dimethyl-4-(propanoylamino)phenyl] acetate is CCC(=O)Nc1cc(C)c(OC(C)=O)c(C)c1.
What is the InChIKey of [2,6-dimethyl-4-(propanoylamino)phenyl] acetate?
The InChIKey is VQKQFJRBVNDGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-5-12(16)14-11-6-8(2)13(9(3)7-11)17-10(4)15/h6-7H,5H2,1-4H3,(H,14,16).
What are the key properties of [2,6-dimethyl-4-(propanoylamino)phenyl] acetate?
[2,6-dimethyl-4-(propanoylamino)phenyl] acetate has a molecular weight of 235.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(propanoylamino)phenyl] acetate is sourced from PubChem (CID 22905662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).