1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol

C21H28N2O2 — CID 155523638

IUPAC1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2Oc2cc(C)cc(C)c2)C1
InChIInChI=1S/C21H28N2O2/c1-15-9-16(2)11-19(10-15)25-21-6-4-5-17-13-23(8-7-20(17)21)14-18(24)12-22-3/h4-6,9-11,18,22,24H,7-8,12-14H2,1-3H3
InChIKeyPBGWNWJVROJMNN-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.03
Rot. Bonds6

About 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol

1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol (PubChem CID 155523638) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol
PubChem CID155523638
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol
SMILESCNCC(O)CN1CCc2c(cccc2Oc2cc(C)cc(C)c2)C1
InChIInChI=1S/C21H28N2O2/c1-15-9-16(2)11-19(10-15)25-21-6-4-5-17-13-23(8-7-20(17)21)14-18(24)12-22-3/h4-6,9-11,18,22,24H,7-8,12-14H2,1-3H3
InChIKeyPBGWNWJVROJMNN-UHFFFAOYSA-N
XLogP3.03
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol (CID 155523638) is 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol is CNCC(O)CN1CCc2c(cccc2Oc2cc(C)cc(C)c2)C1.
What is the InChIKey of 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol?
The InChIKey is PBGWNWJVROJMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-9-16(2)11-19(10-15)25-21-6-4-5-17-13-23(8-7-20(17)21)14-18(24)12-22-3/h4-6,9-11,18,22,24H,7-8,12-14H2,1-3H3.
What are the key properties of 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol?
1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol has a molecular weight of 340.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-dimethylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 155523638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).