N-Methylbenzolethanamin

N-Methylbenzeneethanamine

HCID 11503CAS 589-08-2

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Grundinformationen

Standard-SMILES: CNCCc1ccccc1
InChIKey: SASNBVQSOZSTPD-UHFFFAOYSA-N
Summenformel: C9H13N
Durchschnittliche Molmasse: 135,21 g/mol
Monoisotopische Masse: 135,10479942

Überblick

N-methylphenethylamine has been reported in Senegalia berlandieri, Senegalia roemeriana, and other organisms with data available.

Namen und Bezeichner

Bevorzugter Name: N-Methylbenzeneethanamine
IUPAC: N-methyl-2-phenylethanamine
Lokaler Name: N-Methylbenzolethanamin
Englischer Name: N-Methylphenethylamine
Summenformel: C9H13N
Molmasse: 135.21

Namen und Synonyme

N-Methylphenethylamine589-08-2N-Methyl-2-phenylethanamineBenzeneethanamine, N-methyl-N-Methyl-N-(2-phenylethyl)amineN-methyl-2-phenyl-ethanamineN-Methylbenzeneethanaminen-methylphenylethylamineNSC-11395702N4V81704DTXSID10207629RefChem:830761

Weitere Namen anzeigen

WIN 5553JACS-589-08-2Phenethylmethylaminen-methyl-phenethylamin

DTXCID10130120209-632-3N-Methyl-2-phenylethylamineN-Methyl-phenethylamine1-Phenyl-2-methylaminoethaneMethyl(2-Phenylethyl)AmineMethyl-phenethyl-aminePHENETHYLAMINE, N-METHYL-

Datenbank-Bezeichner

CAS: 589-08-2
PubChem CID: 11503
DTXSID: DTXSID10207629
ChEMBL: CHEMBL45763
UNII: 02N4V81704
EC Number: 209-632-3
Nikkaji: J53.745D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 12 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 74,8

Experimentelle und physikochemische Eigenschaften

DrugsDEA NFLIS-Drug Category -> Phenethylamines

LogP1.68

Solubility<0.3 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 116 °C · 116°C (estimate)
Siedepunkt: 203 °C · 203 °C(lit.)
Dichte: 0.93 g/mL · 0.93 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.516(lit.)
Flammpunkt: 165 °F · 165 °F
storage temp.: Refrigerator, under inert atmosphere
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
pka: 10.31 · pKa 10.31(H2O,t undefined,I undefined) (Uncertain)
Aggregatzustand: Liquid
Farbe: Clear colorless to light yellow
Wichte: 0.93 · 0.930
BRN: 636347 · 636347
InChI: 1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKey: SASNBVQSOZSTPD-UHFFFAOYSA-N
SMILES: CNCCc1ccccc1
CAS Datenbank: 589 · 589-08-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Sicherheitsdaten

F: 10-34
wgk: 3
ridadr: UN 2735 8/PG 3
hs_code: 29214900
RTECS-Nr.: SH9625000
risk_code: 34-42/43-52/53-41-22
hazard_code: C,Xn
hazard_note: Corrosive
safety_code: 26-36/37/39-45-61-39
hazard_class: 8
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenN-Methyl-phenethylamine can be used as a reactant: To synthesize N-methyl-phenethylamine based tertiary amines by reacting with different alkyl halides in the presence of triphenylphosphine (TPP) and diisopropylazocarboxylate (DIAD) via N-alkylation reaction. To fabricate photochemically stable, super-sensitive, and highly selective fluorescent film for the detection of N-methamphetamine (an illicit drug). To prepare biologically active squaric acid N-hydroxylamide amide derivatives.