2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol

C19H23NO3 — CID 674048

IUPAC2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccccc1O)NCC2
InChIInChI=1S/C19H23NO3/c1-3-22-17-11-13-9-10-20-19(14-7-5-6-8-16(14)21)15(13)12-18(17)23-4-2/h5-8,11-12,19-21H,3-4,9-10H2,1-2H3/t19-/m1/s1
InChIKeyPNAGXZKDAYOFFI-LJQANCHMSA-N
MW313.40 g/mol
LogP3.42
Rot. Bonds5

About 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol

2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol (PubChem CID 674048) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol.

Molecular Properties

Compound Name2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
PubChem CID674048
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccccc1O)NCC2
InChIInChI=1S/C19H23NO3/c1-3-22-17-11-13-9-10-20-19(14-7-5-6-8-16(14)21)15(13)12-18(17)23-4-2/h5-8,11-12,19-21H,3-4,9-10H2,1-2H3/t19-/m1/s1
InChIKeyPNAGXZKDAYOFFI-LJQANCHMSA-N
XLogP3.42
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6,7-diethoxy-1-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485238
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
CID 5195515
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
1-(1,3-benzodioxol-4-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485253
6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3994992
(1S)-6,7-diethoxy-1-(6-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline
CID 729201
2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)quinoline
CID 4040394
1-(2-ethoxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 4668451
(1S)-6,7-diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7157327

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol?
The IUPAC name of 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol (CID 674048) is 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol.
What is the SMILES notation for 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol?
The canonical SMILES for 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol is CCOc1cc2c(cc1OCC)[C@@H](c1ccccc1O)NCC2.
What is the InChIKey of 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol?
The InChIKey is PNAGXZKDAYOFFI-LJQANCHMSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-22-17-11-13-9-10-20-19(14-7-5-6-8-16(14)21)15(13)12-18(17)23-4-2/h5-8,11-12,19-21H,3-4,9-10H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol?
2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol has a molecular weight of 313.40 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol is sourced from PubChem (CID 674048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).