2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride

C19H23Cl3N2 — CID 3068637

IUPAC2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccc(Cl)cc2)=N1.Cl.Cl
InChIInChI=1S/C19H21ClN2.2ClH/c1-22(2)12-11-17-13-15-5-3-4-6-18(15)19(21-17)14-7-9-16(20)10-8-14;;/h3-10,17H,11-13H2,1-2H3;2*1H
InChIKeyZQRJDTXMYSCWTG-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.90
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride

2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride (PubChem CID 3068637) has the molecular formula C19H23Cl3N2 and a molecular weight of 385.77 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride
PubChem CID3068637
Molecular FormulaC19H23Cl3N2
Molecular Weight385.77 g/mol
Exact Mass384.09
IUPAC Name2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride
SMILESCN(C)CCC1Cc2ccccc2C(c2ccc(Cl)cc2)=N1.Cl.Cl
InChIInChI=1S/C19H21ClN2.2ClH/c1-22(2)12-11-17-13-15-5-3-4-6-18(15)19(21-17)14-7-9-16(20)10-8-14;;/h3-10,17H,11-13H2,1-2H3;2*1H
InChIKeyZQRJDTXMYSCWTG-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

(2S,4R)-4-(4-chlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729249
(2R,4S)-4-(4-chlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 118729250
1-(3-Chlorophenyl)-3,4-dihydroisoquinoline
CID 10847715
2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine
CID 21483782
7-Chloro-1-phenyl-3,4-dihydroisoquinoline;hydrochloride
CID 71374370
1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine
CID 10016762
2-(5-Chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/2)
CID 3068599
N,N-Dimethyl-1-(1-phenyl-3,4-dihydroisoquinolin-3-yl)methanamine
CID 3068603
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride?
The IUPAC name of 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride (CID 3068637) is 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride is CN(C)CCC1Cc2ccccc2C(c2ccc(Cl)cc2)=N1.Cl.Cl.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride?
The InChIKey is ZQRJDTXMYSCWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2.2ClH/c1-22(2)12-11-17-13-15-5-3-4-6-18(15)19(21-17)14-7-9-16(20)10-8-14;;/h3-10,17H,11-13H2,1-2H3;2*1H.
What are the key properties of 2-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride?
2-[1-(4-chlorophenyl)-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-[1-(4-chlorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylethanamine;dihydrochloride is sourced from PubChem (CID 3068637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).