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

C27H32N2O3 — CID 26406279

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
SMILESO[C@H](COc1cccc(CNCCOc2ccccc2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C27H32N2O3/c30-25(20-29-15-13-23-8-4-5-9-24(23)19-29)21-32-27-12-6-7-22(17-27)18-28-14-16-31-26-10-2-1-3-11-26/h1-12,17,25,28,30H,13-16,18-21H2/t25-/m0/s1
InChIKeyARPHLMHKFPDYRY-VWLOTQADSA-N
MW432.56 g/mol
LogP3.65
Rot. Bonds11

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

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol (PubChem CID 26406279) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
PubChem CID26406279
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol
SMILESO[C@H](COc1cccc(CNCCOc2ccccc2)c1)CN1CCc2ccccc2C1
InChIInChI=1S/C27H32N2O3/c30-25(20-29-15-13-23-8-4-5-9-24(23)19-29)21-32-27-12-6-7-22(17-27)18-28-14-16-31-26-10-2-1-3-11-26/h1-12,17,25,28,30H,13-16,18-21H2/t25-/m0/s1
InChIKeyARPHLMHKFPDYRY-VWLOTQADSA-N
XLogP3.65
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[3-[(benzylamino)methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45239451
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-morpholin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29028407
N-[2-[[3-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl]methylamino]ethyl]acetamide
CID 25292513
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenoxy]propan-2-ol
CID 25385262
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-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 45169710
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(dimethylamino)phenoxy]propan-2-ol
CID 59563455
1-morpholin-4-yl-3-[3-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 45204618
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 762913
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 4084169
1-[3-[[dicyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 45206262

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol (CID 26406279) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol is O[C@H](COc1cccc(CNCCOc2ccccc2)c1)CN1CCc2ccccc2C1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is ARPHLMHKFPDYRY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O3/c30-25(20-29-15-13-23-8-4-5-9-24(23)19-29)21-32-27-12-6-7-22(17-27)18-28-14-16-31-26-10-2-1-3-11-26/h1-12,17,25,28,30H,13-16,18-21H2/t25-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 432.56 g/mol, XLogP of 3.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-[(2-phenoxyethylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 26406279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).