2-(p-Tolyl)ethylamine - CAS 3261-62-9
Catalog: |
BB021349 |
Product Name: |
2-(p-Tolyl)ethylamine |
CAS: |
3261-62-9 |
Synonyms: |
2-(4-methylphenyl)ethanamine |
IUPAC Name: | 2-(4-methylphenyl)ethanamine |
Description: | 2-(p-Tolyl)ethylamine (CAS# 3261-62-9) is the monomethylated derivative of phenethylamine (P321335) and can readily cross the blood-brain barrier in rats showing a brain-uptake index of 98%. |
Molecular Weight: | 135.21 |
Molecular Formula: | C9H13N |
Canonical SMILES: | CC1=CC=C(C=C1)CCN |
InChI: | InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3 |
InChI Key: | VKJXAQYPOTYDLO-UHFFFAOYSA-N |
Boiling Point: | 214 °C |
Purity: | 98 % |
Density: | 0.93 g/cm3 |
Appearance: | Clear colorless to light yellow liquid |
Storage: | Store in a cool, dry place. Store in a tightly closed container. |
MDL: | MFCD00008195 |
LogP: | 2.19650 |
GHS Hazard Statement: | H315 (95.35%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
18602830 | 20080801 | Structure-activity correlations for beta-phenethylamines at human trace amine receptor 1 | Bioorganic & medicinal chemistry |
15916432 | 20050602 | Predictive three-dimensional quantitative structure-activity relationship of cytochrome P450 1A2 inhibitors | Journal of medicinal chemistry |
15658857 | 20050127 | Quantitative structure-activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme | Journal of medicinal chemistry |
12839437 | 20030711 | Regioselective enzyme-catalyzed synthesis of sophorolipid esters, amides, and multifunctional monomers | The Journal of organic chemistry |
12746108 | 20030501 | More potent inhibition of human CYP2A6 than mouse CYP2A5 enzyme activities by derivatives of phenylethylamine and benzaldehyde | Xenobiotica; the fate of foreign compounds in biological systems |
Complexity: | 82.7 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 135.104799419 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 135.104799419 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 26 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.6 |
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