4-cyclohexylisoquinoline

C15H17N — CID 21394649

IUPAC4-cyclohexylisoquinoline
SMILESc1ccc2c(C3CCCCC3)cncc2c1
InChIInChI=1S/C15H17N/c1-2-6-12(7-3-1)15-11-16-10-13-8-4-5-9-14(13)15/h4-5,8-12H,1-3,6-7H2
InChIKeyPMIPXYHTJCMBJU-UHFFFAOYSA-N
MW211.31 g/mol
LogP4.28
Rot. Bonds1

About 4-cyclohexylisoquinoline

4-cyclohexylisoquinoline (PubChem CID 21394649) has the molecular formula C15H17N and a molecular weight of 211.31 g/mol. Its IUPAC name is 4-cyclohexylisoquinoline.

Molecular Properties

Compound Name4-cyclohexylisoquinoline
PubChem CID21394649
Molecular FormulaC15H17N
Molecular Weight211.31 g/mol
Exact Mass211.14
IUPAC Name4-cyclohexylisoquinoline
SMILESc1ccc2c(C3CCCCC3)cncc2c1
InChIInChI=1S/C15H17N/c1-2-6-12(7-3-1)15-11-16-10-13-8-4-5-9-14(13)15/h4-5,8-12H,1-3,6-7H2
InChIKeyPMIPXYHTJCMBJU-UHFFFAOYSA-N
XLogP4.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylisoquinoline?
The IUPAC name of 4-cyclohexylisoquinoline (CID 21394649) is 4-cyclohexylisoquinoline.
What is the SMILES notation for 4-cyclohexylisoquinoline?
The canonical SMILES for 4-cyclohexylisoquinoline is c1ccc2c(C3CCCCC3)cncc2c1.
What is the InChIKey of 4-cyclohexylisoquinoline?
The InChIKey is PMIPXYHTJCMBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N/c1-2-6-12(7-3-1)15-11-16-10-13-8-4-5-9-14(13)15/h4-5,8-12H,1-3,6-7H2.
What are the key properties of 4-cyclohexylisoquinoline?
4-cyclohexylisoquinoline has a molecular weight of 211.31 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylisoquinoline is sourced from PubChem (CID 21394649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).