4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol

C18H20BrNO3 — CID 609741

IUPAC4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol
SMILESCOc1cc2c(cc1OC)C(c1cc(Br)ccc1O)N(C)CC2
InChIInChI=1S/C18H20BrNO3/c1-20-7-6-11-8-16(22-2)17(23-3)10-13(11)18(20)14-9-12(19)4-5-15(14)21/h4-5,8-10,18,21H,6-7H2,1-3H3
InChIKeyJEOKXNLJLFGKND-UHFFFAOYSA-N
MW378.27 g/mol
LogP3.75
Rot. Bonds3

About 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol

4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol (PubChem CID 609741) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol.

Molecular Properties

Compound Name4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol
PubChem CID609741
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol
SMILESCOc1cc2c(cc1OC)C(c1cc(Br)ccc1O)N(C)CC2
InChIInChI=1S/C18H20BrNO3/c1-20-7-6-11-8-16(22-2)17(23-3)10-13(11)18(20)14-9-12(19)4-5-15(14)21/h4-5,8-10,18,21H,6-7H2,1-3H3
InChIKeyJEOKXNLJLFGKND-UHFFFAOYSA-N
XLogP3.75
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 116995533
4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenyl]phenol
CID 102154059
1-(4-chlorophenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 23757267
6-bromo-7-methoxy-2-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 10042357
6-methoxy-2-methyl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-7-ol
CID 23919112
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-amine
CID 116995519
1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3113915
1-[1-(5-bromo-2-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 3914873
2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-2-ol
CID 116995526
(S)-(2-bromo-3,4-dimethoxyphenyl)-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methanol
CID 11070427

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol?
The IUPAC name of 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol (CID 609741) is 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol.
What is the SMILES notation for 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol?
The canonical SMILES for 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol is COc1cc2c(cc1OC)C(c1cc(Br)ccc1O)N(C)CC2.
What is the InChIKey of 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol?
The InChIKey is JEOKXNLJLFGKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-20-7-6-11-8-16(22-2)17(23-3)10-13(11)18(20)14-9-12(19)4-5-15(14)21/h4-5,8-10,18,21H,6-7H2,1-3H3.
What are the key properties of 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol?
4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol has a molecular weight of 378.27 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol is sourced from PubChem (CID 609741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).