p-[2-(Methylamino)ethyl]phenol

N-Methyltyramine

HCID 9727CAS 370-98-9

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Grundinformationen

Standard-SMILES: CNCCc1ccc(O)cc1
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
Summenformel: C9H13NO
Durchschnittliche Molmasse: 151,21 g/mol
Monoisotopische Masse: 151,09971404

Überblick

N-methyltyramine is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.

Namen und Bezeichner

Bevorzugter Name: N-Methyltyramine
IUPAC: 4-[2-(methylamino)ethyl]phenol
Lokaler Name: p-[2-(Methylamino)ethyl]phenol
Englischer Name: 4-(2-Methylamino-ethyl)-phenol
Summenformel: C9H13NO
Molmasse: 151.21

Namen und Synonyme

N-Methyltyramine370-98-94-[2-(Methylamino)ethyl]phenol4-(2-(Methylamino)ethyl)phenolMethyl-4-tyramine4-Hydroxy-N-methylphenethylaminep-(2-Methylaminoethyl)phenolWIN 5582Phenol, 4-[2-(methylamino)ethyl]-Phenol, 4-(2-(methylamino)ethyl)-G3S4E2F7TANSC-113958

Weitere Namen anzeigen

n-methyl-tyraminMETHYLTYRAMINE, N-N-Methyl-4-tyramineAdrenaline Impurity 119p-(2-methylaminoethyl)-phenohigh qualtiy N-MethyltyramineN-Methyltyramine hydrochloride

CHEBI:17458DTXSID60190496N-methyltyrosamineRefChem:163914DTXCID70112987206-731-3N-Methyl-p-tyramine4-(2-METHYLAMINO-ETHYL)-PHENOL

Datenbank-Bezeichner

CAS: 370-98-9
PubChem CID: 9727
DTXSID: DTXSID60190496
ChEMBL: CHEMBL5169925
ChEBI: CHEBI:17458
UNII: G3S4E2F7TA
EC Number: 206-731-3
Nikkaji: J50.151D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 97,7

Experimentelle und physikochemische Eigenschaften

Chemical ClassesBiological Agents -> Amino Acids and Derivatives

DrugsDEA NFLIS-Drug Category -> Phenethylamines

LogP1.455

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 130 · 130~131℃
Siedepunkt: 270.9 · 270.9±15.0 °C(Predicted)
Dichte: 1.035 · 1.035±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 9.86 · 9.86±0.15(Predicted)
Aggregatzustand: Solid
Farbe: Pale Beige to Light Beige
InChI: InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
InChIKey: AXVZFRBSCNEKPQ-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(CCNC)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.