2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine

C22H29BrN2O — CID 22744897

IUPAC2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1Cc2ccccc2CC1c1cc(Br)ccc1OC
InChIInChI=1S/C22H29BrN2O/c1-4-24(5-2)12-13-25-16-18-9-7-6-8-17(18)14-21(25)20-15-19(23)10-11-22(20)26-3/h6-11,15,21H,4-5,12-14,16H2,1-3H3
InChIKeyQGKNUZLWEJAEBB-UHFFFAOYSA-N
MW417.39 g/mol
LogP4.90
Rot. Bonds7

About 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine

2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine (PubChem CID 22744897) has the molecular formula C22H29BrN2O and a molecular weight of 417.39 g/mol. Its IUPAC name is 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine
PubChem CID22744897
Molecular FormulaC22H29BrN2O
Molecular Weight417.39 g/mol
Exact Mass416.15
IUPAC Name2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCN1Cc2ccccc2CC1c1cc(Br)ccc1OC
InChIInChI=1S/C22H29BrN2O/c1-4-24(5-2)12-13-25-16-18-9-7-6-8-17(18)14-21(25)20-15-19(23)10-11-22(20)26-3/h6-11,15,21H,4-5,12-14,16H2,1-3H3
InChIKeyQGKNUZLWEJAEBB-UHFFFAOYSA-N
XLogP4.90
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine (CID 22744897) is 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine is CCN(CC)CCN1Cc2ccccc2CC1c1cc(Br)ccc1OC.
What is the InChIKey of 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine?
The InChIKey is QGKNUZLWEJAEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O/c1-4-24(5-2)12-13-25-16-18-9-7-6-8-17(18)14-21(25)20-15-19(23)10-11-22(20)26-3/h6-11,15,21H,4-5,12-14,16H2,1-3H3.
What are the key properties of 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine?
2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine has a molecular weight of 417.39 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-bromo-2-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-diethylethanamine is sourced from PubChem (CID 22744897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).