2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C19H22Cl3NO2 — CID 2948943

IUPAC2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Clc1ccc(OCCOCCN2CCc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C19H21Cl2NO2.ClH/c20-17-5-6-19(18(21)13-17)24-12-11-23-10-9-22-8-7-15-3-1-2-4-16(15)14-22;/h1-6,13H,7-12,14H2;1H
InChIKeyCRECRUZAJKYIOX-UHFFFAOYSA-N
MW402.75 g/mol
LogP4.87
Rot. Bonds7

About 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 2948943) has the molecular formula C19H22Cl3NO2 and a molecular weight of 402.75 g/mol. Its IUPAC name is 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID2948943
Molecular FormulaC19H22Cl3NO2
Molecular Weight402.75 g/mol
Exact Mass401.07
IUPAC Name2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Clc1ccc(OCCOCCN2CCc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C19H21Cl2NO2.ClH/c20-17-5-6-19(18(21)13-17)24-12-11-23-10-9-22-8-7-15-3-1-2-4-16(15)14-22;/h1-6,13H,7-12,14H2;1H
InChIKeyCRECRUZAJKYIOX-UHFFFAOYSA-N
XLogP4.87
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 2948943) is 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.Clc1ccc(OCCOCCN2CCc3ccccc3C2)c(Cl)c1.
What is the InChIKey of 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is CRECRUZAJKYIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO2.ClH/c20-17-5-6-19(18(21)13-17)24-12-11-23-10-9-22-8-7-15-3-1-2-4-16(15)14-22;/h1-6,13H,7-12,14H2;1H.
What are the key properties of 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 402.75 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-dichlorophenoxy)ethoxy]ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 2948943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).