1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride

C18H20Cl3FN2 — CID 3068607

IUPAC1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)CC1Cc2ccc(Cl)cc2C(c2ccccc2F)=N1.Cl.Cl
InChIInChI=1S/C18H18ClFN2.2ClH/c1-22(2)11-14-9-12-7-8-13(19)10-16(12)18(21-14)15-5-3-4-6-17(15)20;;/h3-8,10,14H,9,11H2,1-2H3;2*1H
InChIKeyPXEHYZNTHMRIRC-UHFFFAOYSA-N
MW389.73 g/mol
LogP4.65
Rot. Bonds3

About 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride

1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride (PubChem CID 3068607) has the molecular formula C18H20Cl3FN2 and a molecular weight of 389.73 g/mol. Its IUPAC name is 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride.

Molecular Properties

Compound Name1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride
PubChem CID3068607
Molecular FormulaC18H20Cl3FN2
Molecular Weight389.73 g/mol
Exact Mass388.07
IUPAC Name1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride
SMILESCN(C)CC1Cc2ccc(Cl)cc2C(c2ccccc2F)=N1.Cl.Cl
InChIInChI=1S/C18H18ClFN2.2ClH/c1-22(2)11-14-9-12-7-8-13(19)10-16(12)18(21-14)15-5-3-4-6-17(15)20;;/h3-8,10,14H,9,11H2,1-2H3;2*1H
InChIKeyPXEHYZNTHMRIRC-UHFFFAOYSA-N
XLogP4.65
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.73
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Propyn-1-amine, 3-(8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl)-N,N-dimethyl-, dihydrochloride
CID 3067292
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
2-(5-Chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylethan-1-amine--hydrogen chloride (1/2)
CID 3068599
1-(7-Fluoro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylmethanamine
CID 3068609
1-(7-Chloro-1-phenyl-3,4-dihydroisoquinolin-3-yl)-N,N-dimethylmethanamine
CID 3068610
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
7-chloro-1-(4-chlorophenyl)-N,N-dimethyl-1,4-dihydroisoquinolin-3-amine;hydrochloride
CID 20242636
6-Chloro-1-cyclohexyl-3,4-dihydroisoquinoline
CID 102577249
3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine
CID 3067293

Frequently Asked Questions

What is the IUPAC name of 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride?
The IUPAC name of 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride (CID 3068607) is 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride.
What is the SMILES notation for 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride?
The canonical SMILES for 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride is CN(C)CC1Cc2ccc(Cl)cc2C(c2ccccc2F)=N1.Cl.Cl.
What is the InChIKey of 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride?
The InChIKey is PXEHYZNTHMRIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2.2ClH/c1-22(2)11-14-9-12-7-8-13(19)10-16(12)18(21-14)15-5-3-4-6-17(15)20;;/h3-8,10,14H,9,11H2,1-2H3;2*1H.
What are the key properties of 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride?
1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride has a molecular weight of 389.73 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-1-(2-fluorophenyl)-3,4-dihydroisoquinolin-3-yl]-N,N-dimethylmethanamine;dihydrochloride is sourced from PubChem (CID 3068607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).