| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 7th, 2004 | 10 | Yes |
Popular Name: 3-Methylphenethylamine 3-Methylphenethylamine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 52516-30-0 , 5470-40-6 , 55755-17-4 , [55755-17-4]
2-(3-methylphenyl)ethan-1-amine
2-(3-methylphenyl)ethan-1-amine hydrochloride
2-(3-methylphenyl)ethanaminehydrochloride
2-(m-Tolyl)ethanamine hydrochloride
2-[3-(Trifluoromethyl)phenyl]ethylamine, 98%
3-(Trifluoromethyl)phenethylamine
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.35 | 3.98 | -44.36 | 3 | 1 | 1 | 28 | 136.218 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 110°/20mm | Matrix Scientific |
| Boiling_Point | 113?/22mm | Alfa-Aesar |
| MP | 169 - 171 | Enamine Building Blocks |
| MP | 169...171 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Matrix Scientific |
| Hazard | C: Corrosive | Acros Organics |
| Warnings | CORROSIVE | Matrix Scientific |
| H phrase | H318: Causes serious eye damage | Acros Organics |
| H phrase | H318: Causes serious eye damage; H314: Causes severe skin burns and eye damage | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting | Acros Organics |
| P phrase | P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue r | Acros Organics |
| R phrase | R34: Causes burns. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.; S45: In case of accident or if you feel unwell, seek medical advice immediat | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TAAR1-2-E | Trace Amine-associated Receptor 1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 638 | 0.87 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TAAR1_HUMAN | Q96RJ0 | Trace Amine-associated Receptor 1, Human | 638 | 0.87 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Amine ligand-binding receptors | |
| G alpha (s) signalling events |
No pre-computed analogs available. Try a structural similarity search.