2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride

C19H23Cl3N2 — CID 3068599

IUPAC2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2c(Cl)cccc2C(c2ccccc2)=N1.Cl.Cl
InChIInChI=1S/C19H21ClN2.2ClH/c1-22(2)12-11-15-13-17-16(9-6-10-18(17)20)19(21-15)14-7-4-3-5-8-14;;/h3-10,15H,11-13H2,1-2H3;2*1H
InChIKeyHHSAQEAEXNOHLX-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.90
Rot. Bonds4

About 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride

2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride (PubChem CID 3068599) has the molecular formula C19H23Cl3N2 and a molecular weight of 385.77 g/mol. Its IUPAC name is 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride
PubChem CID3068599
Molecular FormulaC19H23Cl3N2
Molecular Weight385.77 g/mol
Exact Mass384.09
IUPAC Name2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2c(Cl)cccc2C(c2ccccc2)=N1.Cl.Cl
InChIInChI=1S/C19H21ClN2.2ClH/c1-22(2)12-11-15-13-17-16(9-6-10-18(17)20)19(21-15)14-7-4-3-5-8-14;;/h3-10,15H,11-13H2,1-2H3;2*1H
InChIKeyHHSAQEAEXNOHLX-UHFFFAOYSA-N
XLogP4.90
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Chlorophenyl)-3,4-dihydroisoquinoline
CID 10847715
7-Chloro-1-phenyl-3,4-dihydroisoquinoline;hydrochloride
CID 71374370
3-Isoquinolinemethanamine, 3,4-dihydro-7-chloro-N,N-dimethyl-1-(2-fluorophenyl)-, hydrochloride, hydrate (1:2:1)
CID 3068607
1-(7-Chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylmethanamine
CID 3068610
N,N-Dimethyl-2-(1-phenyl-3,4-dihydroisoquinolin-3-yl)ethan-1-amine--hydrogen chloride (1/2)
CID 3068619
3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(2-fluorophenyl)-, hydrochloride, hydrate (1:2:1)
CID 3068627
3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(4-fluorophenyl)-, hydrochloride, hydrate (1:2:1)
CID 3068631
3-Isoquinolineethanamine, 3,4-dihydro-1-(4-chlorophenyl)-N,N-dimethyl-, hydrochloride, hydrate (1:2:1)
CID 3068637
3-Isoquinolineethanamine, 3,4-dihydro-N,N-dimethyl-1-(4-methylphenyl)-, hydrochloride, hydrate (1:2:1)
CID 3068649
2-(1-Cyclohexyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/2)
CID 3068657
1-(2-Chlorophenyl)-3-dimethylamino-1,4-dihydroisoquinoline hydrochloride
CID 20242633
1-(3-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrochloride
CID 20242643

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride?
The IUPAC name of 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride (CID 3068599) is 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride.
What is the SMILES notation for 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride?
The canonical SMILES for 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride is CN(C)CCC1Cc2c(Cl)cccc2C(c2ccccc2)=N1.Cl.Cl.
What is the InChIKey of 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride?
The InChIKey is HHSAQEAEXNOHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2.2ClH/c1-22(2)12-11-15-13-17-16(9-6-10-18(17)20)19(21-15)14-7-4-3-5-8-14;;/h3-10,15H,11-13H2,1-2H3;2*1H.
What are the key properties of 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride?
2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride has a molecular weight of 385.77 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethanamine;dihydrochloride is sourced from PubChem (CID 3068599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).