1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol

C20H26N2O2 — CID 59563455

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
SMILESCN(C)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C20H26N2O2/c1-21(2)18-8-5-9-20(12-18)24-15-19(23)14-22-11-10-16-6-3-4-7-17(16)13-22/h3-9,12,19,23H,10-11,13-15H2,1-2H3
InChIKeyWXWRTPDMGFZACP-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.55
Rot. Bonds6

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol (PubChem CID 59563455) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
PubChem CID59563455
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
SMILESCN(C)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C20H26N2O2/c1-21(2)18-8-5-9-20(12-18)24-15-19(23)14-22-11-10-16-6-3-4-7-17(16)13-22/h3-9,12,19,23H,10-11,13-15H2,1-2H3
InChIKeyWXWRTPDMGFZACP-UHFFFAOYSA-N
XLogP2.55
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-[3-[[dicyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45206262
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethoxyphenoxy)propan-2-ol
CID 2381176
1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-hexylphenoxy)propan-2-ol
CID 157112112
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(2-methoxypyrimidin-5-yl)phenoxy]propan-2-ol
CID 90335168
1-(4-chloro-3-methylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride
CID 2944905
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methyl-5-propan-2-ylphenoxy)propan-2-ol
CID 2381510
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylphenoxy)propan-2-ol
CID 829797

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol (CID 59563455) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol is CN(C)c1cccc(OCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol?
The InChIKey is WXWRTPDMGFZACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-21(2)18-8-5-9-20(12-18)24-15-19(23)14-22-11-10-16-6-3-4-7-17(16)13-22/h3-9,12,19,23H,10-11,13-15H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol has a molecular weight of 326.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol is sourced from PubChem (CID 59563455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).