4-(4-chloro-2-methylpentan-2-yl)isoquinoline

C15H18ClN — CID 64717256

IUPAC4-(4-chloro-2-methylpentan-2-yl)isoquinoline
SMILESCC(Cl)CC(C)(C)c1cncc2ccccc12
InChIInChI=1S/C15H18ClN/c1-11(16)8-15(2,3)14-10-17-9-12-6-4-5-7-13(12)14/h4-7,9-11H,8H2,1-3H3
InChIKeyYIMRFFVXZMZBHA-UHFFFAOYSA-N
MW247.77 g/mol
LogP4.53
Rot. Bonds3

About 4-(4-chloro-2-methylpentan-2-yl)isoquinoline

4-(4-chloro-2-methylpentan-2-yl)isoquinoline (PubChem CID 64717256) has the molecular formula C15H18ClN and a molecular weight of 247.77 g/mol. Its IUPAC name is 4-(4-chloro-2-methylpentan-2-yl)isoquinoline.

Molecular Properties

Compound Name4-(4-chloro-2-methylpentan-2-yl)isoquinoline
PubChem CID64717256
Molecular FormulaC15H18ClN
Molecular Weight247.77 g/mol
Exact Mass247.11
IUPAC Name4-(4-chloro-2-methylpentan-2-yl)isoquinoline
SMILESCC(Cl)CC(C)(C)c1cncc2ccccc12
InChIInChI=1S/C15H18ClN/c1-11(16)8-15(2,3)14-10-17-9-12-6-4-5-7-13(12)14/h4-7,9-11H,8H2,1-3H3
InChIKeyYIMRFFVXZMZBHA-UHFFFAOYSA-N
XLogP4.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylpentan-2-yl)isoquinoline?
The IUPAC name of 4-(4-chloro-2-methylpentan-2-yl)isoquinoline (CID 64717256) is 4-(4-chloro-2-methylpentan-2-yl)isoquinoline.
What is the SMILES notation for 4-(4-chloro-2-methylpentan-2-yl)isoquinoline?
The canonical SMILES for 4-(4-chloro-2-methylpentan-2-yl)isoquinoline is CC(Cl)CC(C)(C)c1cncc2ccccc12.
What is the InChIKey of 4-(4-chloro-2-methylpentan-2-yl)isoquinoline?
The InChIKey is YIMRFFVXZMZBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN/c1-11(16)8-15(2,3)14-10-17-9-12-6-4-5-7-13(12)14/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 4-(4-chloro-2-methylpentan-2-yl)isoquinoline?
4-(4-chloro-2-methylpentan-2-yl)isoquinoline has a molecular weight of 247.77 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylpentan-2-yl)isoquinoline is sourced from PubChem (CID 64717256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).