o-Acetotoluidide

Details

• Internal ID: 10f97d6e-88d7-4cc9-8369-2e10931e5a4c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Anilides > Acetanilides
• IUPAC Name: N-(2-methylphenyl)acetamide
• SMILES (Canonical): CC1=CC=CC=C1NC(=O)C
• SMILES (Isomeric): CC1=CC=CC=C1NC(=O)C
• InChI: InChI=1S/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)
• InChI Key: BPEXTIMJLDWDTL-UHFFFAOYSA-N
• Popularity: 76 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁NO
• Molecular Weight: 149.19 g/mol
• Exact Mass: 149.084063974 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 0.90

Synonyms

• o-Acetotoluidide
• N-(2-Methylphenyl)acetamide
• 2'-Methylacetanilide
• o-Acetotoluide
• Acetamide, N-(2-methylphenyl)-
• Acetyl-o-toluidine
• o-Methylacetanilide
• N-ACETYL-O-TOLUIDINE
• N-o-Tolylacetamide
• N-Acetyl-2-toluidine
• N-Acetyl-o-toludine
• 2`-Methylacetanilide
• N-Acetoxy-2-toluidine
• NSC 3365
• CCRIS 1237
• HSDB 4256
• EINECS 204-414-4
• DTXSID1024413
• AI3-03946
• NSC-3365
• 425I3L2A81
• O-ACETOTOLUIDE [MI]
• DTXCID704413
• N-ACETYL-O-TOLUIDINE [HSDB]
• oAcetotoluide
• oAcetotoluidide
• Acetylotoluidine
• NoTolylacetamide
• oMethylacetanilide
• NAcetyl2toluidine
• 2Methylacetanilide
• NAcetoxy2toluidine
• O-ACETYLTOLUIDIDE
• O-ACETAMIDOTOLUENE
• RefChem:828899
• N(2Methylphenyl)acetamide
• N-ACETYL-O-TOLUIDIDE
• Acetamide, N(2methylphenyl)
• N-(O-METHYLPHENYL)ACETAMIDE
• N-(2-METHYLPHENYL)-ACETAMIDE
• N-(o-Tolyl)acetamide
• Acet-o-toluidide
• o-Acetotoluidine
• MFCD00014961
• Acetamide, N-(methylphenyl)-
• UNII-425I3L2A81
• Acetyl-o-Toluidin
• N-acetyl 2-toluidine
• N-(o-tolyl)-acetamide
• Prilocaine Impurity 14
• SCHEMBL76190
• SCHEMBL96122
• SCHEMBL96123
• WLN: 1VMR B1
• MLS002415753
• SCHEMBL220305
• SCHEMBL840655
• N-(2-Methyl-phenyl)acetamide
• SCHEMBL6205970
• N-(2-Methylphenyl)acetamide #
• CHEMBL1568309
• SCHEMBL10517748
• SCHEMBL10766968
• BPEXTIMJLDWDTL-UHFFFAOYSA-
• NSC3365
• CHEBI:189137
• Tox21_200288
• SBB058208
• STK073383
• AKOS000492802
• PS-5222
• NCGC00091880-01
• NCGC00091880-02
• NCGC00257842-01
• CAS-120-66-1
• SMR001370914
• ST040203
• SY061619
• DB-061764
• A0063
• CS-0152950
• NS00014370
• EN300-78573
• 10.14272/BPEXTIMJLDWDTL-UHFFFAOYSA-N
• A51039
• doi:10.14272/BPEXTIMJLDWDTL-UHFFFAOYSA-N
• F239243
• Q27258494
• InChI=1/C9H11NO/c1-7-5-3-4-6-9(7)10-8(2)11/h3-6H,1-2H3,(H,10,11)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	8912.5 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	39810.7 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.68%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.33%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.07%	95.50%
CHEMBL2581	P07339	Cathepsin D	85.50%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.76%	81.11%
CHEMBL5028	O14672	ADAM10	82.39%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.66%	99.23%

Plants that contains it

• Rosa transmorrisonensis

Cross-Links

• PubChem: 8443
• NPASS: NPC78154
• ChEMBL: CHEMBL1568309