1-chloro-6-methyl-4-propan-2-ylisoquinoline

C13H14ClN — CID 115063224

IUPAC1-chloro-6-methyl-4-propan-2-ylisoquinoline
SMILESCc1ccc2c(Cl)ncc(C(C)C)c2c1
InChIInChI=1S/C13H14ClN/c1-8(2)12-7-15-13(14)10-5-4-9(3)6-11(10)12/h4-8H,1-3H3
InChIKeyQDISJEWZZMSNPA-UHFFFAOYSA-N
MW219.72 g/mol
LogP4.32
Rot. Bonds1

About 1-chloro-6-methyl-4-propan-2-ylisoquinoline

1-chloro-6-methyl-4-propan-2-ylisoquinoline (PubChem CID 115063224) has the molecular formula C13H14ClN and a molecular weight of 219.72 g/mol. Its IUPAC name is 1-chloro-6-methyl-4-propan-2-ylisoquinoline.

Molecular Properties

Compound Name1-chloro-6-methyl-4-propan-2-ylisoquinoline
PubChem CID115063224
Molecular FormulaC13H14ClN
Molecular Weight219.72 g/mol
Exact Mass219.08
IUPAC Name1-chloro-6-methyl-4-propan-2-ylisoquinoline
SMILESCc1ccc2c(Cl)ncc(C(C)C)c2c1
InChIInChI=1S/C13H14ClN/c1-8(2)12-7-15-13(14)10-5-4-9(3)6-11(10)12/h4-8H,1-3H3
InChIKeyQDISJEWZZMSNPA-UHFFFAOYSA-N
XLogP4.32
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,6-dimethyl-4-propan-2-ylnaphthalene
CID 10225
4-chloro-9-methyl-8-propan-2-ylbenzo[f]isoquinoline
CID 162482600
potassium 5-methyl-2-propan-2-ylphenolate
CID 23693969
7-chloro-4-propan-2-ylisoquinolin-1-amine
CID 115063292
3-chloro-7,9-dimethylpyrido[3,4-b]indole
CID 115038034
(5-methyl-2-propan-2-ylphenyl) 5-bromo-2-chloropyridine-3-sulfonate
CID 55907034
4-methyl-1-(4-methyl-2-propan-2-ylphenyl)-2-propan-2-ylbenzene
CID 20697925
1-(2-chloro-5-methyl-3-pyridinyl)ethanamine
CID 55292913
1-chloro-4-methyl-2-(5-methyl-2-propan-2-ylphenyl)benzene
CID 91389922
2-tert-butyl-1,7-dimethyl-4-propan-2-ylnaphthalene
CID 171579039
ethane;7-methyl-1-propan-2-ylnaphthalene
CID 177009970
5-methyl-3-propan-2-yl-1-benzothiophene
CID 118151187

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6-methyl-4-propan-2-ylisoquinoline?
The IUPAC name of 1-chloro-6-methyl-4-propan-2-ylisoquinoline (CID 115063224) is 1-chloro-6-methyl-4-propan-2-ylisoquinoline.
What is the SMILES notation for 1-chloro-6-methyl-4-propan-2-ylisoquinoline?
The canonical SMILES for 1-chloro-6-methyl-4-propan-2-ylisoquinoline is Cc1ccc2c(Cl)ncc(C(C)C)c2c1.
What is the InChIKey of 1-chloro-6-methyl-4-propan-2-ylisoquinoline?
The InChIKey is QDISJEWZZMSNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN/c1-8(2)12-7-15-13(14)10-5-4-9(3)6-11(10)12/h4-8H,1-3H3.
What are the key properties of 1-chloro-6-methyl-4-propan-2-ylisoquinoline?
1-chloro-6-methyl-4-propan-2-ylisoquinoline has a molecular weight of 219.72 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6-methyl-4-propan-2-ylisoquinoline is sourced from PubChem (CID 115063224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).