N-Methylhomoveratrylamine

Details

• Internal ID: 24a41edb-1e06-497e-b130-16ececf7606d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-methylethanamine
• SMILES (Canonical): CNCCC1=CC(=C(C=C1)OC)OC
• SMILES (Isomeric): CNCCC1=CC(=C(C=C1)OC)OC
• InChI: InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3
• InChI Key: HNJWKRMESUMDQE-UHFFFAOYSA-N
• Popularity: 29 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₂
• Molecular Weight: 195.26 g/mol
• Exact Mass: 195.125928785 g/mol
• Topological Polar Surface Area (TPSA): 30.50 Ų
• XlogP: 1.30

Synonyms

• 3490-06-0
• 2-(3,4-dimethoxyphenyl)-N-methylethanamine
• UNII-5H5ZH95EHG
• Benzeneethanamine, 3,4-dimethoxy-N-methyl-
• 5H5ZH95EHG
• EINECS 222-483-9
• NSC 187772
• NSC-187772
• DTXSID70188460
• EC 222-483-9
• N-Methyl-2-(3,4-dimethoxyphenyl)ethylamine
• N-(3,4-DIMETHOXYPHENETHYL)-N-METHYLAMINE
• VERAPAMIL HYDROCHLORIDE IMPURITY B [EP IMPURITY]
• VERAPAMIL HYDROCHLORIDE IMPURITY B (EP IMPURITY)
• RefChem:163837
• DTXCID00110951
• 222-483-9
• HNJWKRMESUMDQE-UHFFFAOYSA-N
• 2-(3,4-Dimethoxyphenyl)-N-methylethylamine
• 3,4-Dimethoxy-N-methylphenethylamine
• MFCD00067696
• 2-(3,4-DIMETHOXYPHENYL)-N-METHYLETHAN-1-AMINE
• 2-(3 pound not4-Dimethoxyphenyl)-N-methylethylamine
• [2-(3,4-dimethoxyphenyl)ethyl]methylamine
• Verapamil EP Impurity B
• N-methyl-N-(2-(3,4-dimethoxy-phenyl)-ethyl)-amine
• N-methyl-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-amine
• [2-(3,4-dimethoxy-phenyl)-ethyl]-methyl-amine
• NSC187772
• N-methyl-homoveratrylamine
• [2-(3,4-Dimethoxyphenyl)Ethyl](Methyl)Amine
• N-methyl-homoveratryl amine
• MLS000516034
• BIDD:GT0513
• SCHEMBL557799
• SCHEMBL3064593
• SCHEMBL6966485
• N-Methylhomoveratrylamine, 97%
• CHEMBL1404381
• SCHEMBL30230461
• HMS2269O14
• SBB042518
• STL373398
• AKOS000271141
• 3,4-Dimethoxy-N-methylbenzenethanamine
• 3,4-dimethoxyphenylethyl-N-methylamine
• FD10469
• 3,4-Dimethoxy-N-methylbenzeneethanamine
• 3,4-dimethoxyphenylethyl-N-methyl-amine
• N-methyl-3,4-dimethoxybenzeneethanamine
• 2-(3,4-dimethoxyphenyl)ethylmethylamine
• NCGC00247003-01
• 2-(3,4-dimethoxyphenyl)ethylmethyl-amine
• AS-48860
• SMR000112502
• SY009422
• N-(3,4-dimethoxyphenylethyl)-N-methylamine
• D2104
• N-(3,4-dimethoxy-phenylethyl)-N-methylamine
• NS00003786
• ST50817434
• 2-(3,4-dimethoxyphenyl)-N-methyl-ethanamine
• EN300-20597
• N-Methyl-2-(3,4-dimethoxyphenyl)-ethylamine
• N-(3,4-dimethoxy-phenylethyl)-N-methyl-amine
• N-methyl-(2-(3,4-dimethoxyphenyl)ethyl)amine
• AB00666237-06
• N-(3,4-dimethoxy-phenyl ethyl)-N-methyl amine
• N-[2-(3,4-dimethoxyphenyl)-ethyl]-N-methylamine
• N-[2-(3,4-Dimethoxyphenyl)ethyl]-N-methylamine #
• N-methyl-N-[2-(3,4-dimethoxyphenyl)-ethyl]-amine
• N-methyl-N[2-(3,4-dimethoxy-phenyl)-ethyl]-amine
• Q27262167

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
CHEMBL2392	P06746	DNA polymerase beta	5011.9 nM	Potency	via CMAUP
CHEMBL3797	Q13315	Serine-protein kinase ATM	39810.7 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	94.04%	90.20%
CHEMBL2581	P07339	Cathepsin D	91.81%	98.95%
CHEMBL2535	P11166	Glucose transporter	88.79%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.75%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.44%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.67%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.27%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.00%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.02%	90.00%

Plants that contains it

• Ariocarpus fissuratus
• Ariocarpus scaphirostris
• Pilosocereus chrysacanthus
• Pilosocereus leucocephalus
• Santalum album
• Vachellia rigidula

Cross-Links

• PubChem: 77039
• NPASS: NPC298486
• ChEMBL: CHEMBL1404381
• LOTUS: LTS0062691
• wikiData: Q105150356