2'-Aminoacetophenone

Details

• Internal ID: 34eb7615-1c6b-4007-a400-792eace01414
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2-aminophenyl)ethanone
• SMILES (Canonical): CC(=O)C1=CC=CC=C1N
• SMILES (Isomeric): CC(=O)C1=CC=CC=C1N
• InChI: InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
• InChI Key: GTDQGKWDWVUKTI-UHFFFAOYSA-N
• Popularity: 345 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₉NO
• Molecular Weight: 135.16 g/mol
• Exact Mass: 135.068413911 g/mol
• Topological Polar Surface Area (TPSA): 43.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.47
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 551-93-9
• 1-(2-Aminophenyl)ethanone
• O-AMINOACETOPHENONE
• 2-Acetylaniline
• o-Acetylaniline
• o-Aminoacetylbenzene
• 1-Acetyl-2-aminobenzene
• Acetophenone, 2'-amino-
• Ethanone, 1-(2-aminophenyl)-
• 1-(2-Aminophenyl)Ethan-1-One
• 1-(2-aminophenyl)-ethanone
• ortho-aminoacetophenone
• 2'-Amonioacetophenone
• 2-acetylphenylamine
• NSC 8820
• MFCD00007717
• o-Aminophenyl methyl ketone
• 1-(2-amino-phenyl)-ethanone
• DTXSID4052213
• NSC-8820
• 69Y77091BC
• 125507-96-2
• Ethanol, 1-(6-imino-2,4-cyclohexadien-1-ylidene)- (9CI)
• 2'-Aminoacetophenone, >=98%
• Ethanone, 1-(aminophenyl)-
• UNII-69Y77091BC
• HSDB 5494
• 6-acetyl-aniline
• 2'aminoacetophenone
• 5 kaal
• EINECS 209-002-8
• o-Amino acetophenone
• orthoaminoacetophenone
• 2`-Aminoacetophenone
• 1-acetyl-aminobenzene
• 2'-Amino acetophenone
• AI3-04095
• 1-(Aminophenyl)-Ethanone
• 1-(2'-aminophenyl)ethanone
• 2'-Aminoacetophenone, 98%
• SCHEMBL309044
• 2-(methylcarbonyl)benzeneamine
• 1-(2-Aminophenyl)ethanone #
• 1-(2-aminophenyl)-1-ethanone
• CHEMBL2251601
• DTXCID6030784
• FEMA NO. 3906
• 1-(2-aminophenyl)ethane-1-one
• CHEBI:91110
• FEMA 3906
• GTDQGKWDWVUKTI-UHFFFAOYSA-
• NSC8820
• 1-(2-Aminophenyl)ethanone, 9CI
• O-AMINOACETOPHENONE [HSDB]
• CS-D1191
• HY-I0501
• STR00923
• 2'-AMINOACETOPHENONE [FHFI]
• Tox21_304027
• AKOS000120944
• PS-4579
• NCGC00357236-01
• 2'-Aminoacetophenone, analytical standard
• 27941-88-4
• AC-25881
• BP-21338
• CAS-551-93-9
• SY001368
• A0250
• A7989
• AM20060473
• FT-0611221
• 2 inverted exclamation mark -Aminoacetophenone
• EN300-18094
• A929275
• J-507741
• W-105581
• Q27163057
• InChI=1/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
• VNJ

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.9379	93.79%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5414	54.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9715	97.15%
OATP1B3 inhibitior	+	0.9665	96.65%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9032	90.32%
P-glycoprotein inhibitior	-	0.9891	98.91%
P-glycoprotein substrate	-	0.9396	93.96%
CYP3A4 substrate	-	0.7815	78.15%
CYP2C9 substrate	-	0.5830	58.30%
CYP2D6 substrate	-	0.7813	78.13%
CYP3A4 inhibition	-	0.9471	94.71%
CYP2C9 inhibition	-	0.8334	83.34%
CYP2C19 inhibition	-	0.7737	77.37%
CYP2D6 inhibition	-	0.9140	91.40%
CYP1A2 inhibition	+	0.7330	73.30%
CYP2C8 inhibition	-	0.9423	94.23%
CYP inhibitory promiscuity	-	0.7511	75.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.6539	65.39%
Eye corrosion	-	0.6128	61.28%
Eye irritation	+	1.0000	100.00%
Skin irritation	-	0.5806	58.06%
Skin corrosion	-	0.9888	98.88%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7988	79.88%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.6077	60.77%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.7422	74.22%
Acute Oral Toxicity (c)	III	0.8488	84.88%
Estrogen receptor binding	-	0.9798	97.98%
Androgen receptor binding	-	0.7422	74.22%
Thyroid receptor binding	-	0.8183	81.83%
Glucocorticoid receptor binding	-	0.8952	89.52%
Aromatase binding	-	0.9025	90.25%
PPAR gamma	-	0.8672	86.72%
Honey bee toxicity	-	0.9622	96.22%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.4730	47.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.46%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.79%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.74%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.39%	86.33%

Plants that contains it

• Castanopsis cuspidata
• Vitis vinifera

Cross-Links

• PubChem: 11086
• LOTUS: LTS0248438
• wikiData: Q27163057