1,3,3-trimethyl-4H-isoquinoline;hydrochloride

C12H16ClN — CID 52995067

IUPAC1,3,3-trimethyl-4H-isoquinoline;hydrochloride
SMILESCC1=NC(C)(C)Cc2ccccc21.Cl
InChIInChI=1S/C12H15N.ClH/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;/h4-7H,8H2,1-3H3;1H
InChIKeyJAOGQYKPUONGAZ-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.25
Rot. Bonds

About 1,3,3-trimethyl-4H-isoquinoline;hydrochloride

1,3,3-trimethyl-4H-isoquinoline;hydrochloride (PubChem CID 52995067) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 1,3,3-trimethyl-4H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name1,3,3-trimethyl-4H-isoquinoline;hydrochloride
PubChem CID52995067
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name1,3,3-trimethyl-4H-isoquinoline;hydrochloride
SMILESCC1=NC(C)(C)Cc2ccccc21.Cl
InChIInChI=1S/C12H15N.ClH/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;/h4-7H,8H2,1-3H3;1H
InChIKeyJAOGQYKPUONGAZ-UHFFFAOYSA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1,3,3-trimethyl-4H-isoquinoline
CID 91378568
acetonitrile;2-methyl-1-phenylpropan-2-ol;sulfuric acid;1,3,3-trimethyl-4H-isoquinoline
CID 160765627
3,3-dimethyl-N-(4-methylphenyl)-4H-isoquinolin-1-amine
CID 139097110
(NE)-N-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylidene]hydroxylamine
CID 135601158
3,3-dimethyl-1-(nitromethyl)-4H-isoquinoline
CID 711936
3,3-dimethyl-1-(phenoxymethyl)-4H-isoquinoline
CID 846389
N-[1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-ylidene]hydroxylamine
CID 1238937
ethyl (2R)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)propanoate
CID 7453181
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 835158
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-2-phenylacetonitrile
CID 7322704
(1R)-1-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-2-one
CID 7000503
3-(3,3-dimethyl-4H-isoquinolin-1-yl)-6,7-dimethylquinoline
CID 90308725

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-4H-isoquinoline;hydrochloride?
The IUPAC name of 1,3,3-trimethyl-4H-isoquinoline;hydrochloride (CID 52995067) is 1,3,3-trimethyl-4H-isoquinoline;hydrochloride.
What is the SMILES notation for 1,3,3-trimethyl-4H-isoquinoline;hydrochloride?
The canonical SMILES for 1,3,3-trimethyl-4H-isoquinoline;hydrochloride is CC1=NC(C)(C)Cc2ccccc21.Cl.
What is the InChIKey of 1,3,3-trimethyl-4H-isoquinoline;hydrochloride?
The InChIKey is JAOGQYKPUONGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.ClH/c1-9-11-7-5-4-6-10(11)8-12(2,3)13-9;/h4-7H,8H2,1-3H3;1H.
What are the key properties of 1,3,3-trimethyl-4H-isoquinoline;hydrochloride?
1,3,3-trimethyl-4H-isoquinoline;hydrochloride has a molecular weight of 209.72 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-4H-isoquinoline;hydrochloride is sourced from PubChem (CID 52995067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).