8-(3-chloro-4,4-dimethylpentyl)isoquinoline

C16H20ClN — CID 103140904

IUPAC8-(3-chloro-4,4-dimethylpentyl)isoquinoline
SMILESCC(C)(C)C(Cl)CCc1cccc2ccncc12
InChIInChI=1S/C16H20ClN/c1-16(2,3)15(17)8-7-12-5-4-6-13-9-10-18-11-14(12)13/h4-6,9-11,15H,7-8H2,1-3H3
InChIKeyAHAKMXAEALKHCJ-UHFFFAOYSA-N
MW261.80 g/mol
LogP4.82
Rot. Bonds3

About 8-(3-chloro-4,4-dimethylpentyl)isoquinoline

8-(3-chloro-4,4-dimethylpentyl)isoquinoline (PubChem CID 103140904) has the molecular formula C16H20ClN and a molecular weight of 261.80 g/mol. Its IUPAC name is 8-(3-chloro-4,4-dimethylpentyl)isoquinoline.

Molecular Properties

Compound Name8-(3-chloro-4,4-dimethylpentyl)isoquinoline
PubChem CID103140904
Molecular FormulaC16H20ClN
Molecular Weight261.80 g/mol
Exact Mass261.13
IUPAC Name8-(3-chloro-4,4-dimethylpentyl)isoquinoline
SMILESCC(C)(C)C(Cl)CCc1cccc2ccncc12
InChIInChI=1S/C16H20ClN/c1-16(2,3)15(17)8-7-12-5-4-6-13-9-10-18-11-14(12)13/h4-6,9-11,15H,7-8H2,1-3H3
InChIKeyAHAKMXAEALKHCJ-UHFFFAOYSA-N
XLogP4.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.80
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(3-chloro-4,4-dimethylpentyl)quinoline
CID 81222032
8-(3-chloro-4,4-dimethylpentyl)quinoline
CID 81222111
5-(3-chloro-4-methylpentyl)isoquinoline
CID 64506425
1-cyclopropyl-3-isoquinolin-8-ylpropan-1-ol
CID 103140859
4-isoquinolin-8-ylbutan-2-one
CID 103144158
4-isoquinolin-8-ylbutan-1-amine
CID 82577641
1-isoquinolin-8-ylpentan-3-one
CID 103144159
2-chloro-1-(3-chloro-4,4-dimethylpentyl)-3-fluorobenzene
CID 112654030
isoquinolin-8-ylmethanamine;dihydrochloride
CID 42614394
3-(3-chloro-4,4-dimethylpentyl)quinoline
CID 64507771
isoquinolin-8-ol
CID 135441711
isoquinolin-8-ylmethanesulfonyl chloride
CID 84702854

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4,4-dimethylpentyl)isoquinoline?
The IUPAC name of 8-(3-chloro-4,4-dimethylpentyl)isoquinoline (CID 103140904) is 8-(3-chloro-4,4-dimethylpentyl)isoquinoline.
What is the SMILES notation for 8-(3-chloro-4,4-dimethylpentyl)isoquinoline?
The canonical SMILES for 8-(3-chloro-4,4-dimethylpentyl)isoquinoline is CC(C)(C)C(Cl)CCc1cccc2ccncc12.
What is the InChIKey of 8-(3-chloro-4,4-dimethylpentyl)isoquinoline?
The InChIKey is AHAKMXAEALKHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN/c1-16(2,3)15(17)8-7-12-5-4-6-13-9-10-18-11-14(12)13/h4-6,9-11,15H,7-8H2,1-3H3.
What are the key properties of 8-(3-chloro-4,4-dimethylpentyl)isoquinoline?
8-(3-chloro-4,4-dimethylpentyl)isoquinoline has a molecular weight of 261.80 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4,4-dimethylpentyl)isoquinoline is sourced from PubChem (CID 103140904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).