[2-(tert-butyliminomethyl)phenyl] acetate

C13H17NO2 — CID 15905761

IUPAC[2-(tert-butyliminomethyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=N/C(C)(C)C
InChIInChI=1S/C13H17NO2/c1-10(15)16-12-8-6-5-7-11(12)9-14-13(2,3)4/h5-9H,1-4H3/b14-9+
InChIKeyHYVDUERKWYVPMQ-NTEUORMPSA-N
MW219.28 g/mol
LogP2.83
Rot. Bonds2

About [2-(tert-butyliminomethyl)phenyl] acetate

[2-(tert-butyliminomethyl)phenyl] acetate (PubChem CID 15905761) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is [2-(tert-butyliminomethyl)phenyl] acetate.

Molecular Properties

Compound Name[2-(tert-butyliminomethyl)phenyl] acetate
PubChem CID15905761
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name[2-(tert-butyliminomethyl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1/C=N/C(C)(C)C
InChIInChI=1S/C13H17NO2/c1-10(15)16-12-8-6-5-7-11(12)9-14-13(2,3)4/h5-9H,1-4H3/b14-9+
InChIKeyHYVDUERKWYVPMQ-NTEUORMPSA-N
XLogP2.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(tert-butyliminomethyl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] acetate
CID 25251494
benzene;(2-ethenylphenyl) acetate
CID 175577038
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-hydroxybutanoic acid
CID 141149836
(2S)-2-[(2-acetyloxyphenyl)methylideneamino]-4-sulfanylbutanoic acid
CID 141149782
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726
[2-[(2-amino-4-methylimidazol-1-yl)iminomethyl]phenyl] acetate
CID 168631323
[2-[(E)-[3-(2-methylphenoxy)propanoylhydrazinylidene]methyl]phenyl] acetate
CID 46502149
[2-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] acetate
CID 5410556
[2-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]iminomethyl]phenyl] acetate
CID 141149831
CID 89138557
CID 89138557
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butyliminomethyl)phenyl] acetate?
The IUPAC name of [2-(tert-butyliminomethyl)phenyl] acetate (CID 15905761) is [2-(tert-butyliminomethyl)phenyl] acetate.
What is the SMILES notation for [2-(tert-butyliminomethyl)phenyl] acetate?
The canonical SMILES for [2-(tert-butyliminomethyl)phenyl] acetate is CC(=O)Oc1ccccc1/C=N/C(C)(C)C.
What is the InChIKey of [2-(tert-butyliminomethyl)phenyl] acetate?
The InChIKey is HYVDUERKWYVPMQ-NTEUORMPSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(15)16-12-8-6-5-7-11(12)9-14-13(2,3)4/h5-9H,1-4H3/b14-9+.
What are the key properties of [2-(tert-butyliminomethyl)phenyl] acetate?
[2-(tert-butyliminomethyl)phenyl] acetate has a molecular weight of 219.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butyliminomethyl)phenyl] acetate is sourced from PubChem (CID 15905761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).