4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol

C19H22ClNO3 — CID 3249970

IUPAC4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
SMILESCCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2
InChIInChI=1S/C19H22ClNO3/c1-3-23-17-9-12-7-8-21-19(14(12)11-18(17)24-4-2)15-10-13(20)5-6-16(15)22/h5-6,9-11,19,21-22H,3-4,7-8H2,1-2H3
InChIKeyBCFBJGOOAHACFI-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.08
Rot. Bonds5

About 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol

4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol (PubChem CID 3249970) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol.

Molecular Properties

Compound Name4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
PubChem CID3249970
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
SMILESCCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2
InChIInChI=1S/C19H22ClNO3/c1-3-23-17-9-12-7-8-21-19(14(12)11-18(17)24-4-2)15-10-13(20)5-6-16(15)22/h5-6,9-11,19,21-22H,3-4,7-8H2,1-2H3
InChIKeyBCFBJGOOAHACFI-UHFFFAOYSA-N
XLogP4.08
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol?
The IUPAC name of 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol (CID 3249970) is 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol.
What is the SMILES notation for 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol?
The canonical SMILES for 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol is CCOc1cc2c(cc1OCC)C(c1cc(Cl)ccc1O)NCC2.
What is the InChIKey of 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol?
The InChIKey is BCFBJGOOAHACFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-3-23-17-9-12-7-8-21-19(14(12)11-18(17)24-4-2)15-10-13(20)5-6-16(15)22/h5-6,9-11,19,21-22H,3-4,7-8H2,1-2H3.
What are the key properties of 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol?
4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol has a molecular weight of 347.84 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol is sourced from PubChem (CID 3249970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).