Consensus flow list

(1r)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol Hydrochloride

fo-e4bc2b5d140c1581

Identity

Type
MolecularComplex
CAS
521284-22-0
EC
700-425-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (1r)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol Hydrochloride

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QILVTBCJVNFIDP-NTISSMGPSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H20N2O.ClH/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14;/h1-9,16,18-19H,10-12,17H2;1H/t16-;/m0./s1
Isomeric SMILES string chemrof:isomeric_smiles_string Cl.Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1
IUPAC name chemrof:IUPAC_name (1r)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethanol Hydrochloride
Molecular formula chemrof:molecular_formula C16H21ClN2O
Molecular mass chemrof:molecular_mass 292.81
Monoisotopic mass chemrof:monoisotopic_mass 292.134241
SMILES string chemrof:smiles_string Cl.Nc1ccc(CCNCC(O)c2ccccc2)cc1

Known URLs

5

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=521284-22-0 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID901045084 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3542321 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3V56Q7E5E3 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/52953007 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
2604d52c-79c3-4bc1-b374-a444e7828a21 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
81a6d906-3e67-4e4b-9f4b-8aea6ae55ae0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6128e8ba-979b-4acb-8487-d10e7d68065c Environmental → Air → Indoor EF 3.1 kg 2
42b50245-fd19-40c8-b353-9062d21c1255 Environmental → Air → Long-term EF 3.1 kg 0
7f75fbb0-de4f-46e7-a739-a204551f8824 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6799af70-acdc-4c17-b858-5411bd4176d6 Environmental → Air → Unknown EF 3.1 kg 2
282fc1d9-8b2d-420b-bb92-88902403a0d2 Environmental → Ground → Agricultural EF 3.1 kg 2
14c8fd10-3706-4baa-b4d7-a2e9d0ec4cf9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5550fa83-879b-4bd2-9d65-c3aeb9347dcc Environmental → Ground → Unknown EF 3.1 kg 2
12040c05-0332-4029-b354-ecd5064f4ec0 Environmental → Water → Long-term EF 3.1 kg 0
b1e19a91-ad5d-4cbb-a694-34922b540b1a Environmental → Water → Ocean EF 3.1 kg 2
40cc0fb1-ad5f-4bd3-89c3-6b7a38d4a922 Environmental → Water → Surface water EF 3.1 kg 2
4498b57e-dd5f-422e-b7a6-757815eb8242 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "(R)-2-(4-Aminophenethylamino)-1-phenylethanol hydrochloride",
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}

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