(1-isoquinolin-1-yl-2-methylpropyl) benzoate

C20H19NO2 — CID 2825155

IUPAC(1-isoquinolin-1-yl-2-methylpropyl) benzoate
SMILESCC(C)C(OC(=O)c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C20H19NO2/c1-14(2)19(23-20(22)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14,19H,1-2H3
InChIKeyDPPHXDGJFPXPHI-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.79
Rot. Bonds4

About (1-isoquinolin-1-yl-2-methylpropyl) benzoate

(1-isoquinolin-1-yl-2-methylpropyl) benzoate (PubChem CID 2825155) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (1-isoquinolin-1-yl-2-methylpropyl) benzoate.

Molecular Properties

Compound Name(1-isoquinolin-1-yl-2-methylpropyl) benzoate
PubChem CID2825155
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(1-isoquinolin-1-yl-2-methylpropyl) benzoate
SMILESCC(C)C(OC(=O)c1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C20H19NO2/c1-14(2)19(23-20(22)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14,19H,1-2H3
InChIKeyDPPHXDGJFPXPHI-UHFFFAOYSA-N
XLogP4.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-isoquinolin-1-yl-2-methylpropyl) benzoate?
The IUPAC name of (1-isoquinolin-1-yl-2-methylpropyl) benzoate (CID 2825155) is (1-isoquinolin-1-yl-2-methylpropyl) benzoate.
What is the SMILES notation for (1-isoquinolin-1-yl-2-methylpropyl) benzoate?
The canonical SMILES for (1-isoquinolin-1-yl-2-methylpropyl) benzoate is CC(C)C(OC(=O)c1ccccc1)c1nccc2ccccc12.
What is the InChIKey of (1-isoquinolin-1-yl-2-methylpropyl) benzoate?
The InChIKey is DPPHXDGJFPXPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-14(2)19(23-20(22)16-9-4-3-5-10-16)18-17-11-7-6-8-15(17)12-13-21-18/h3-14,19H,1-2H3.
What are the key properties of (1-isoquinolin-1-yl-2-methylpropyl) benzoate?
(1-isoquinolin-1-yl-2-methylpropyl) benzoate has a molecular weight of 305.38 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-isoquinolin-1-yl-2-methylpropyl) benzoate is sourced from PubChem (CID 2825155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).