CAS 1699-56-5 3,4-Bis(benzyloxy)phenethylamine hydrochloride (HCID 423869)

Substructure search Find similar structures

Basic information

CAS: 1699-56-5
Standard SMILES: NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: JXPQMHIXNPWEEK-UHFFFAOYSA-N
Molecular formula: C22H23NO2
Average molar mass: 333.4 g/mol

Overview

2-[3,4-bis(phenylmethoxy)phenyl]ethanamine is a primary amine.

Names & identifiers

Preferred name: 3,4-Bis(benzyloxy)phenethylamine hydrochloride
IUPAC: 2-[3,4-bis(phenylmethoxy)phenyl]ethanamine
English name: 3,4-Dibenzyloxyphenethylamine hydrochloride
Molecular formula: C22H24ClNO2
Molecular weight: 369.88

Names & synonyms

3,4-Bis(benzyloxy)phenethylamine hydrochlorideEINECS 216-924-4NSC 158272RefChem:485809216-924-455536-65-72-[3,4-bis(phenylmethoxy)phenyl]ethanamine2-[3,4-BIS(BENZYLOXY)PHENYL]ETHANAMINE3,4-dibenzyloxyphenethylamine3,4-Bis(phenylmethoxy)benzeneethanamineMLS0013599672-[3,4-bis(phenylmethoxy)phenyl]ethylamine

Show more names

(4-Chloro-3-Nitrophenyl)(cy3,4-DibenzyloxyphenethylamineHCl3,4-(DIBENZYLOXY)PHENETHYLAMINE HYDROCHLORIDE3,4-dibenzyloxyphenylethylamine hydrochloride3,4-(diphenoxy)benzenethylamine hydrochloride(4-CHLORO-3-NITROPHENYL)(CYCLOPROPYL)METHANONE3,4-DIBENZYLOXYPHENETHYLAMINE HYDROCHLORIDE 98%3,4-(Dibenzyloxy)phenethylamine hydrochloride,98%2-(3,4-Bis(benzyloxy)phenyl)ethanaMine hydrochloride

SMR0012243333,4-BIS(BENZYLOXY)PHENETHYLAMINE3,4-dibenzyloxyphenethyl amineSCHEMBL3272392SCHEMBL7802750CHEMBL1620644BDBM79263cid_2723941

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 25
Formal charge: 0
Complexity: 350

Physicochemical properties

Melting point: 131 · 131-133 °C(lit.)
InChI: 1S/C22H23NO2.ClH/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20;/h1-12,15H,13-14,16-17,23H2;1H
InChIKey: KXIZXPRLNNDQKS-UHFFFAOYSA-N
SMILES: Cl.NCCc1ccc(OCc2ccccc2)c(OCc3ccccc3)c1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07,GHS09
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335-H410
Precautionary statements: 261 · P261-P273-P280-P305+P351+P338-P501
target organs: Respiratory system
Hazard Codes: Xn,N
Risk Statements: 22 · 22-37/38-41-50/53
Safety Statements: 24 · 24/25-61-60-39-26
RIDADR: 3077 · UN 3077 9 / PGIII

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

wgk: 3
ridadr: UN 3077 9 / PGIII
risk_code: 22-37/38-41-50/53
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS09
hazard_code: Xn,N
safety_code: 24/25-61-60-39-26
hazard_class: 9
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335-H410
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemistry & industry

Applications · 1 item

Uses3,4-Dibenzyloxyphenethylamine hydrochloride was used in the synthesis of tetrahydroisoquinoline derivatives containing 4(hexylureido)benzenesulfonamide, human β3 adrenergic receptor agonist. It was used as reagent in synthesis of the prodrugs of dopamine.