(4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol

C21H23NO2 — CID 59715624

IUPAC(4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol
SMILESCCCCc1ccc(C(O)c2nccc3ccccc23)cc1OC
InChIInChI=1S/C21H23NO2/c1-3-4-7-16-10-11-17(14-19(16)24-2)21(23)20-18-9-6-5-8-15(18)12-13-22-20/h5-6,8-14,21,23H,3-4,7H2,1-2H3
InChIKeyDXVVILVXAVRSTL-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.67
Rot. Bonds6

About (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol

(4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol (PubChem CID 59715624) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol.

Molecular Properties

Compound Name(4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol
PubChem CID59715624
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol
SMILESCCCCc1ccc(C(O)c2nccc3ccccc23)cc1OC
InChIInChI=1S/C21H23NO2/c1-3-4-7-16-10-11-17(14-19(16)24-2)21(23)20-18-9-6-5-8-15(18)12-13-22-20/h5-6,8-14,21,23H,3-4,7H2,1-2H3
InChIKeyDXVVILVXAVRSTL-UHFFFAOYSA-N
XLogP4.67
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol?
The IUPAC name of (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol (CID 59715624) is (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol.
What is the SMILES notation for (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol?
The canonical SMILES for (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol is CCCCc1ccc(C(O)c2nccc3ccccc23)cc1OC.
What is the InChIKey of (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol?
The InChIKey is DXVVILVXAVRSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-3-4-7-16-10-11-17(14-19(16)24-2)21(23)20-18-9-6-5-8-15(18)12-13-22-20/h5-6,8-14,21,23H,3-4,7H2,1-2H3.
What are the key properties of (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol?
(4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol has a molecular weight of 321.42 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butyl-3-methoxyphenyl)-isoquinolin-1-ylmethanol is sourced from PubChem (CID 59715624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).