[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol

C18H17NO2 — CID 61255876

IUPAC[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol
SMILESCc1cc(C)cc(Oc2nc(CO)cc3ccccc23)c1
InChIInChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)21-18-17-6-4-3-5-14(17)10-15(11-20)19-18/h3-10,20H,11H2,1-2H3
InChIKeyRHSFAHWKIXCPDI-UHFFFAOYSA-N
MW279.34 g/mol
LogP4.14
Rot. Bonds3

About [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol

[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol (PubChem CID 61255876) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol
PubChem CID61255876
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol
SMILESCc1cc(C)cc(Oc2nc(CO)cc3ccccc23)c1
InChIInChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)21-18-17-6-4-3-5-14(17)10-15(11-20)19-18/h3-10,20H,11H2,1-2H3
InChIKeyRHSFAHWKIXCPDI-UHFFFAOYSA-N
XLogP4.14
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol?
The IUPAC name of [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol (CID 61255876) is [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol.
What is the SMILES notation for [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol?
The canonical SMILES for [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol is Cc1cc(C)cc(Oc2nc(CO)cc3ccccc23)c1.
What is the InChIKey of [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol?
The InChIKey is RHSFAHWKIXCPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12-7-13(2)9-16(8-12)21-18-17-6-4-3-5-14(17)10-15(11-20)19-18/h3-10,20H,11H2,1-2H3.
What are the key properties of [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol?
[1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol has a molecular weight of 279.34 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethylphenoxy)isoquinolin-3-yl]methanol is sourced from PubChem (CID 61255876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).