2-Butanol, 3-((2-(3,4-dimethoxyphenyl)ethyl)amino)-1-phenoxy-, (R*,R*)-

Details

• Internal ID: d78dcdff-ac83-4575-8428-a03bcbdc701c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (2R,3R)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-phenoxybutan-2-ol
• SMILES (Canonical): CC(C(COC1=CC=CC=C1)O)NCCC2=CC(=C(C=C2)OC)OC
• SMILES (Isomeric): C[C@H]([C@H](COC1=CC=CC=C1)O)NCCC2=CC(=C(C=C2)OC)OC
• InChI: InChI=1S/C20H27NO4/c1-15(18(22)14-25-17-7-5-4-6-8-17)21-12-11-16-9-10-19(23-2)20(13-16)24-3/h4-10,13,15,18,21-22H,11-12,14H2,1-3H3/t15-,18+/m1/s1
• InChI Key: VKMNJHLSSLHURQ-QAPCUYQASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇NO₄
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.19400834 g/mol
• Topological Polar Surface Area (TPSA): 60.00 Ų
• XlogP: 3.20

Synonyms

• 2-Butanol, 3-((2-(3,4-dimethoxyphenyl)ethyl)amino)-1-phenoxy-, (R*,R*)-
• CHEMBL3303757
• DTXSID10226436

2D Structure

ADMET Properties (via admetSAR 2)

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

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	97.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.62%	85.14%
CHEMBL2535	P11166	Glucose transporter	96.15%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.72%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	93.49%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.36%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.28%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.78%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.61%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.36%	96.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	83.69%	93.81%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.41%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	82.31%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.84%	94.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.43%	89.67%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.41%	95.48%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.35%	92.62%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.81%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.78%	95.89%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.44%	89.44%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 156607
• LOTUS: LTS0056148
• wikiData: Q83105865