4-(4-bromopentan-2-yl)isoquinoline

C14H16BrN — CID 64720588

IUPAC4-(4-bromopentan-2-yl)isoquinoline
SMILESCC(Br)CC(C)c1cncc2ccccc12
InChIInChI=1S/C14H16BrN/c1-10(7-11(2)15)14-9-16-8-12-5-3-4-6-13(12)14/h3-6,8-11H,7H2,1-2H3
InChIKeyYYAFYGBGUMXOCW-UHFFFAOYSA-N
MW278.19 g/mol
LogP4.51
Rot. Bonds3

About 4-(4-bromopentan-2-yl)isoquinoline

4-(4-bromopentan-2-yl)isoquinoline (PubChem CID 64720588) has the molecular formula C14H16BrN and a molecular weight of 278.19 g/mol. Its IUPAC name is 4-(4-bromopentan-2-yl)isoquinoline.

Molecular Properties

Compound Name4-(4-bromopentan-2-yl)isoquinoline
PubChem CID64720588
Molecular FormulaC14H16BrN
Molecular Weight278.19 g/mol
Exact Mass277.05
IUPAC Name4-(4-bromopentan-2-yl)isoquinoline
SMILESCC(Br)CC(C)c1cncc2ccccc12
InChIInChI=1S/C14H16BrN/c1-10(7-11(2)15)14-9-16-8-12-5-3-4-6-13(12)14/h3-6,8-11H,7H2,1-2H3
InChIKeyYYAFYGBGUMXOCW-UHFFFAOYSA-N
XLogP4.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 54.51
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

1-(4-bromopentan-2-yl)naphthalene
CID 64720152
2-isoquinolin-4-ylpropan-1-amine
CID 81020930
3-isoquinolin-4-ylbutanal
CID 130026530
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
N-ethyl-1-isoquinolin-4-yl-3-methylbutan-1-amine
CID 63939203
1-isoquinolin-4-yl-3-methyl-N-propylbutan-1-amine
CID 63939204
1-isoquinolin-4-yl-3-sulfanylpropane-1,2-diol
CID 170820099
2-ethyl-1-isoquinolin-4-ylbutan-1-amine
CID 115856307
(2S)-2-amino-2-isoquinolin-4-ylethanol
CID 55262875
1-isoquinolin-4-ylpentan-1-ol
CID 63938213
1-isoquinolin-4-yl-3,3-dimethylbutan-1-amine
CID 63940367
1-isoquinolin-4-yl-2-methoxyethanol
CID 63940937

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromopentan-2-yl)isoquinoline?
The IUPAC name of 4-(4-bromopentan-2-yl)isoquinoline (CID 64720588) is 4-(4-bromopentan-2-yl)isoquinoline.
What is the SMILES notation for 4-(4-bromopentan-2-yl)isoquinoline?
The canonical SMILES for 4-(4-bromopentan-2-yl)isoquinoline is CC(Br)CC(C)c1cncc2ccccc12.
What is the InChIKey of 4-(4-bromopentan-2-yl)isoquinoline?
The InChIKey is YYAFYGBGUMXOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN/c1-10(7-11(2)15)14-9-16-8-12-5-3-4-6-13(12)14/h3-6,8-11H,7H2,1-2H3.
What are the key properties of 4-(4-bromopentan-2-yl)isoquinoline?
4-(4-bromopentan-2-yl)isoquinoline has a molecular weight of 278.19 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromopentan-2-yl)isoquinoline is sourced from PubChem (CID 64720588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).