1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol

C20H25NO2 — CID 589771

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C20H25NO2/c1-15-7-8-20(16(2)11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21/h3-8,11,19,22H,9-10,12-14H2,1-2H3
InChIKeyYEBQOZKWVDRCKW-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.10
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol (PubChem CID 589771) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol
PubChem CID589771
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol
SMILESCc1ccc(OCC(O)CN2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C20H25NO2/c1-15-7-8-20(16(2)11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21/h3-8,11,19,22H,9-10,12-14H2,1-2H3
InChIKeyYEBQOZKWVDRCKW-UHFFFAOYSA-N
XLogP3.10
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol (CID 589771) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol is Cc1ccc(OCC(O)CN2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol?
The InChIKey is YEBQOZKWVDRCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15-7-8-20(16(2)11-15)23-14-19(22)13-21-10-9-17-5-3-4-6-18(17)12-21/h3-8,11,19,22H,9-10,12-14H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol has a molecular weight of 311.43 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,4-dimethylphenoxy)propan-2-ol is sourced from PubChem (CID 589771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).