3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride

C18H28Cl2N2 — CID 3079743

IUPAC3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride
SMILESCC1(C)Cc2ccccc2C(CCN2CCCCC2)=N1.Cl.Cl
InChIInChI=1S/C18H26N2.2ClH/c1-18(2)14-15-8-4-5-9-16(15)17(19-18)10-13-20-11-6-3-7-12-20;;/h4-5,8-9H,3,6-7,10-14H2,1-2H3;2*1H
InChIKeyAFJKQHDYAMHCEG-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.53
Rot. Bonds3

About 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride

3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride (PubChem CID 3079743) has the molecular formula C18H28Cl2N2 and a molecular weight of 343.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride
PubChem CID3079743
Molecular FormulaC18H28Cl2N2
Molecular Weight343.34 g/mol
Exact Mass342.16
IUPAC Name3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride
SMILESCC1(C)Cc2ccccc2C(CCN2CCCCC2)=N1.Cl.Cl
InChIInChI=1S/C18H26N2.2ClH/c1-18(2)14-15-8-4-5-9-16(15)17(19-18)10-13-20-11-6-3-7-12-20;;/h4-5,8-9H,3,6-7,10-14H2,1-2H3;2*1H
InChIKeyAFJKQHDYAMHCEG-UHFFFAOYSA-N
XLogP4.53
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
3-Methyl-1-phenethyl-3,4-dihydroisoquinoline hydrochloride
CID 24747746
1-(3-Cyanopropyl)-2,3,3-trimethyl-3,4-dihydroisoquinolin-2-ium iodide
CID 3078426
N~1~-[bis(2-methylphenyl)methylene]-N~3~,N~3~-dimethyl-1,3-propanediamine
CID 15945458
cis-C-(2-Methyl-1-piperidin-1-yl-cyclohexyl)-C-phenyl-methyleneamine
CID 44322201
C-Phenyl-C-(1-piperidin-1-yl-cyclohexyl)-methyleneamine
CID 15048602
Piperidine, 1-(1-benzimidoyl-1-methylethyl)-, monohydrochloride
CID 204432
N,N-Dimethyl-1-(1-phenyl-3,4-dihydroisoquinolin-3-yl)methanamine
CID 3068603
Isoquinoline, 3,4-dihydro-3-((4-methyl-1-piperazinyl)methyl)-1-phenyl-, hydrate (5:3)
CID 3068604
3-Isoquinolineethanamine, 3,4-dihydro-N-methyl-1-phenyl-, dihydrochloride
CID 3068617
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 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride?
The IUPAC name of 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride (CID 3079743) is 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride?
The canonical SMILES for 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride is CC1(C)Cc2ccccc2C(CCN2CCCCC2)=N1.Cl.Cl.
What is the InChIKey of 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride?
The InChIKey is AFJKQHDYAMHCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2.2ClH/c1-18(2)14-15-8-4-5-9-16(15)17(19-18)10-13-20-11-6-3-7-12-20;;/h4-5,8-9H,3,6-7,10-14H2,1-2H3;2*1H.
What are the key properties of 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride?
3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride has a molecular weight of 343.34 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-piperidin-1-ylethyl)-4H-isoquinoline;dihydrochloride is sourced from PubChem (CID 3079743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).