2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride

C19H32Cl2N2O — CID 3079737

IUPAC2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride
SMILESCCN(CC)CCOCCC1=NC(C)(C)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C19H30N2O.2ClH/c1-5-21(6-2)12-14-22-13-11-18-17-10-8-7-9-16(17)15-19(3,4)20-18;;/h7-10H,5-6,11-15H2,1-4H3;2*1H
InChIKeyRMYQPLAOOQSQHD-UHFFFAOYSA-N
MW375.38 g/mol
LogP4.40
Rot. Bonds8

About 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride

2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride (PubChem CID 3079737) has the molecular formula C19H32Cl2N2O and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride
PubChem CID3079737
Molecular FormulaC19H32Cl2N2O
Molecular Weight375.38 g/mol
Exact Mass374.19
IUPAC Name2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride
SMILESCCN(CC)CCOCCC1=NC(C)(C)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C19H30N2O.2ClH/c1-5-21(6-2)12-14-22-13-11-18-17-10-8-7-9-16(17)15-19(3,4)20-18;;/h7-10H,5-6,11-15H2,1-4H3;2*1H
InChIKeyRMYQPLAOOQSQHD-UHFFFAOYSA-N
XLogP4.40
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.40
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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Related Compounds

Isoquinoline, 3,4-dihydro-3,3-dimethyl-1-(2-(4-morpholinyl)ethyl)-, dihydrochloride
CID 3079741
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine
CID 3079738
4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]morpholine
CID 3079742
2-Methyl-1-[2-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
CID 129285193
2-(2-Methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium dibromide
CID 129285208
2-(2-Methoxyethyl)-1-[2-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
CID 129285209
2-(2-Methoxyethyl)-1-[2-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
CID 129295165
2-(2-Methoxyethyl)-1-[3-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]propyl]-3,4-dihydroisoquinolin-2-ium
CID 129295166
2-(2-Methoxyethyl)-1-[4-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]butyl]-3,4-dihydroisoquinolin-2-ium
CID 129295168
N-(2-methoxyethyl)-2-[2-[4-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]but-1-en-2-yl]phenyl]ethanamine
CID 129295171
N-(2-methoxyethyl)-2-[2-[3-[2-[2-(2-methoxyethyl)-3,4-dihydroisoquinolin-2-ium-1-yl]ethoxy]propyl]phenyl]ethanamine
CID 129295173
2-Methyl-1-[2-[2-(2-methyl-3,4-dihydroisoquinolin-2-ium-1-yl)ethoxy]ethyl]-3,4-dihydroisoquinolin-2-ium
CID 129295178

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride?
The IUPAC name of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride (CID 3079737) is 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride.
What is the SMILES notation for 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride?
The canonical SMILES for 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride is CCN(CC)CCOCCC1=NC(C)(C)Cc2ccccc21.Cl.Cl.
What is the InChIKey of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride?
The InChIKey is RMYQPLAOOQSQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O.2ClH/c1-5-21(6-2)12-14-22-13-11-18-17-10-8-7-9-16(17)15-19(3,4)20-18;;/h7-10H,5-6,11-15H2,1-4H3;2*1H.
What are the key properties of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride?
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride has a molecular weight of 375.38 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine;dihydrochloride is sourced from PubChem (CID 3079737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).