3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal

C21H26N2O2 — CID 134334488

IUPAC3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
SMILESO=CC(CNC[C@@H](O)CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H26N2O2/c24-16-20(17-6-2-1-3-7-17)12-22-13-21(25)15-23-11-10-18-8-4-5-9-19(18)14-23/h1-9,16,20-22,25H,10-15H2/t20?,21-/m1/s1
InChIKeyZVUZYRVMYOMZCK-BPGUCPLFSA-N
MW338.45 g/mol
LogP1.98
Rot. Bonds8

About 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal

3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal (PubChem CID 134334488) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal.

Molecular Properties

Compound Name3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
PubChem CID134334488
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal
SMILESO=CC(CNC[C@@H](O)CN1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C21H26N2O2/c24-16-20(17-6-2-1-3-7-17)12-22-13-21(25)15-23-11-10-18-8-4-5-9-19(18)14-23/h1-9,16,20-22,25H,10-15H2/t20?,21-/m1/s1
InChIKeyZVUZYRVMYOMZCK-BPGUCPLFSA-N
XLogP1.98
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-3-pyridinyl)oxy]-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]propanal
CID 123697580
N-[2-[1-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-3-oxopropan-2-yl]oxyphenyl]methanesulfonamide
CID 134334486
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
1-(cyclopropylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 43165764
(2R)-1-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 155944929
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(5-methylfuran-2-yl)methylamino]propan-2-ol
CID 110890001
(2S)-1-[(2,3-dichlorophenyl)methylamino]-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 38054750
3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-(1,3-dimethylindazol-4-yl)oxypropanal
CID 134334672
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
(Z,2E)-4-amino-2-(aminomethylidene)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]but-3-enamide
CID 126546069

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal?
The IUPAC name of 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal (CID 134334488) is 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal.
What is the SMILES notation for 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal?
The canonical SMILES for 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal is O=CC(CNC[C@@H](O)CN1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal?
The InChIKey is ZVUZYRVMYOMZCK-BPGUCPLFSA-N. The full InChI is InChI=1S/C21H26N2O2/c24-16-20(17-6-2-1-3-7-17)12-22-13-21(25)15-23-11-10-18-8-4-5-9-19(18)14-23/h1-9,16,20-22,25H,10-15H2/t20?,21-/m1/s1.
What are the key properties of 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal?
3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal has a molecular weight of 338.45 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]amino]-2-phenylpropanal is sourced from PubChem (CID 134334488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).