1-chloro-3-propylisoquinoline

C12H12ClN — CID 119093749

IUPAC1-chloro-3-propylisoquinoline
SMILESCCCc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C12H12ClN/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h3-4,6-8H,2,5H2,1H3
InChIKeyAHUHQQKOOYCAFU-UHFFFAOYSA-N
MW205.69 g/mol
LogP3.84
Rot. Bonds2

About 1-chloro-3-propylisoquinoline

1-chloro-3-propylisoquinoline (PubChem CID 119093749) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 1-chloro-3-propylisoquinoline.

Molecular Properties

Compound Name1-chloro-3-propylisoquinoline
PubChem CID119093749
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name1-chloro-3-propylisoquinoline
SMILESCCCc1cc2ccccc2c(Cl)n1
InChIInChI=1S/C12H12ClN/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h3-4,6-8H,2,5H2,1H3
InChIKeyAHUHQQKOOYCAFU-UHFFFAOYSA-N
XLogP3.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.84
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

iridium;1-phenyl-3-propylisoquinoline
CID 58850587
(1-propylisoquinolin-3-yl)methanamine
CID 83527844
2-propoxyethyl 1-chloroisoquinoline-3-carboxylate
CID 63840321
4-phenyl-2-propylquinoline
CID 145370518
3-propylphenanthro[9,10-c]pyridine
CID 71733890
3-hexyl-1-(4-methylphenyl)isoquinoline
CID 139263476
CID 68614300
CID 68614300
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
2-chloro-3-methyl-6-propylpyridine
CID 14321055
1-chloroisoquinoline-3-carbonitrile
CID 22250128
N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
CID 133381320
2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
CID 133383027

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-propylisoquinoline?
The IUPAC name of 1-chloro-3-propylisoquinoline (CID 119093749) is 1-chloro-3-propylisoquinoline.
What is the SMILES notation for 1-chloro-3-propylisoquinoline?
The canonical SMILES for 1-chloro-3-propylisoquinoline is CCCc1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-3-propylisoquinoline?
The InChIKey is AHUHQQKOOYCAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c1-2-5-10-8-9-6-3-4-7-11(9)12(13)14-10/h3-4,6-8H,2,5H2,1H3.
What are the key properties of 1-chloro-3-propylisoquinoline?
1-chloro-3-propylisoquinoline has a molecular weight of 205.69 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-propylisoquinoline is sourced from PubChem (CID 119093749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).