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

C26H30N2O2 — CID 90335212

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol
SMILESCN(C)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C26H30N2O2/c1-27(2)24-12-10-21(11-13-24)22-8-5-9-26(16-22)30-19-25(29)18-28-15-14-20-6-3-4-7-23(20)17-28/h3-13,16,25,29H,14-15,17-19H2,1-2H3
InChIKeyNBLUPANHTSTPQP-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.22
Rot. Bonds7

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol (PubChem CID 90335212) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol
PubChem CID90335212
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol
SMILESCN(C)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C26H30N2O2/c1-27(2)24-12-10-21(11-13-24)22-8-5-9-26(16-22)30-19-25(29)18-28-15-14-20-6-3-4-7-23(20)17-28/h3-13,16,25,29H,14-15,17-19H2,1-2H3
InChIKeyNBLUPANHTSTPQP-UHFFFAOYSA-N
XLogP4.22
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol (CID 90335212) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol is CN(C)c1ccc(-c2cccc(OCC(O)CN3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol?
The InChIKey is NBLUPANHTSTPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-27(2)24-12-10-21(11-13-24)22-8-5-9-26(16-22)30-19-25(29)18-28-15-14-20-6-3-4-7-23(20)17-28/h3-13,16,25,29H,14-15,17-19H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol has a molecular weight of 402.54 g/mol, XLogP of 4.22, 7 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-[4-(dimethylamino)phenyl]phenoxy]propan-2-ol is sourced from PubChem (CID 90335212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).