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

C19H30N2O — CID 3079738

IUPAC2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOCCC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C19H30N2O/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
InChIKeyFEXKHYSCTGXRPD-UHFFFAOYSA-N
MW302.46 g/mol
LogP3.56
Rot. Bonds8

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

2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine (PubChem CID 3079738) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine
PubChem CID3079738
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOCCC1=NC(C)(C)Cc2ccccc21
InChIInChI=1S/C19H30N2O/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
InChIKeyFEXKHYSCTGXRPD-UHFFFAOYSA-N
XLogP3.56
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 53.56
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

Ethanamine, N,N-diethyl-2-(2-(3,4-dihydro-3,3-dimethyl-1-isoquinolinyl)ethoxy)-, dihydrochloride
CID 3079737
Isoquinoline, 3,4-dihydro-3,3-dimethyl-1-(2-(4-morpholinyl)ethyl)-, dihydrochloride
CID 3079741
N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-3,4-dihydro-2H-naphthalen-1-imine
CID 12712295
5-benzyl-3,6-diethoxy-5-propan-2-yl-2H-pyrazine
CID 134870168
(3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline
CID 155931739
4-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethyl]morpholine
CID 3079742
1-(Ethoxymethyl)-3,4-dihydroisoquinoline
CID 13728599
7-Ethyl-1-[(2-methoxyethyl)methyl]-3,4-dihydroisoquinoline
CID 67538088
(2R,5S)-2-benzyl-2,5-dihydro-3-ethoxy-5-isopropyl-6-methoxy-2-methylpyrazine
CID 67914379
3,6-Dimethoxy-2-[2-(2-methylphenyl)ethyl]-5-propan-2-yl-2,5-dihydropyrazine
CID 123665977
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine (CID 3079738) is 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine is CCN(CC)CCOCCC1=NC(C)(C)Cc2ccccc21.
What is the InChIKey of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine?
The InChIKey is FEXKHYSCTGXRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O/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.
What are the key properties of 2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine?
2-[2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethoxy]-N,N-diethylethanamine has a molecular weight of 302.46 g/mol, XLogP of 3.56, 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 is sourced from PubChem (CID 3079738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).