1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

C12H16BrNO2 — CID 116995533

IUPAC1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Br)N(C)CC2
InChIInChI=1S/C12H16BrNO2/c1-14-5-4-8-6-10(15-2)11(16-3)7-9(8)12(14)13/h6-7,12H,4-5H2,1-3H3
InChIKeyKJEPEGUTJGNNFF-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.59
Rot. Bonds2

About 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 116995533) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID116995533
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(Br)N(C)CC2
InChIInChI=1S/C12H16BrNO2/c1-14-5-4-8-6-10(15-2)11(16-3)7-9(8)12(14)13/h6-7,12H,4-5H2,1-3H3
InChIKeyKJEPEGUTJGNNFF-UHFFFAOYSA-N
XLogP2.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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-cyclopropyl-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 14939993
2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)propan-2-ol
CID 116995526
4-bromo-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenol
CID 609741
(3R)-3-[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3H-2-benzofuran-1-one
CID 15061641
7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 23462892
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
7-tert-butyl-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 168846404
1-[1-(2-bromophenyl)cyclobutyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22406883
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
(3R,14R)-6,7,17,18-tetramethoxy-1,12-diazoniapentacyclo[12.8.0.03,12.04,9.015,20]docosa-4,6,8,15,17,19-hexaene
CID 6974268

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 116995533) is 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(Br)N(C)CC2.
What is the InChIKey of 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KJEPEGUTJGNNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-14-5-4-8-6-10(15-2)11(16-3)7-9(8)12(14)13/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 286.17 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 116995533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).