6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane

C18H20BrN — CID 145380003

IUPAC6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane
SMILESCC.Cc1ccc(C2=NCCc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H14BrN.C2H6/c1-11-2-4-12(5-3-11)16-15-7-6-14(17)10-13(15)8-9-18-16;1-2/h2-7,10H,8-9H2,1H3;1-2H3
InChIKeyUAIUAHXGAHPVNT-UHFFFAOYSA-N
MW330.27 g/mol
LogP5.18
Rot. Bonds1

About 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane

6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane (PubChem CID 145380003) has the molecular formula C18H20BrN and a molecular weight of 330.27 g/mol. Its IUPAC name is 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane.

Molecular Properties

Compound Name6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane
PubChem CID145380003
Molecular FormulaC18H20BrN
Molecular Weight330.27 g/mol
Exact Mass329.08
IUPAC Name6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane
SMILESCC.Cc1ccc(C2=NCCc3cc(Br)ccc32)cc1
InChIInChI=1S/C16H14BrN.C2H6/c1-11-2-4-12(5-3-11)16-15-7-6-14(17)10-13(15)8-9-18-16;1-2/h2-7,10H,8-9H2,1H3;1-2H3
InChIKeyUAIUAHXGAHPVNT-UHFFFAOYSA-N
XLogP5.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.27
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Bromo-3,4-dihydroisoquinoline
CID 12000034
3-Isoquinolineethanamine, 3,4-dihydro-1-(2-bromophenyl)-N,N-dimethyl-, dihydrochloride
CID 3068655
4-bromo-7-phenyl-5H-benzo[d][2]benzazepine
CID 86185797
Isoquinoline, 3,4-dihydro-1-(4-methylphenyl)-
CID 11807349
1-(3-Bromophenyl)-3,4-dihydroisoquinoline
CID 44248023
6-Bromo-1-methyl-3,4-dihydroisoquinoline
CID 58416380
1-[(2-Bromophenyl)methyl]-3,4-dihydroisoquinoline
CID 86025440
9-bromo-7-(o-fluorophenyl)-5H-dibenz[c,e]azepine
CID 13055167
5-Bromo-1-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline
CID 59536292
7-Bromo-1-(trifluoromethyl)-3,4-dihydroisoquinoline
CID 89913844
6-Bromo-1-(trifluoromethyl)-3,4-dihydroisoquinoline
CID 134191629
1-(4-Bromophenyl)-2-(2-fluoro-2-methylpropyl)-6-methyl-3,4-dihydroisoquinolin-2-ium
CID 146860780

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane?
The IUPAC name of 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane (CID 145380003) is 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane.
What is the SMILES notation for 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane?
The canonical SMILES for 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane is CC.Cc1ccc(C2=NCCc3cc(Br)ccc32)cc1.
What is the InChIKey of 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane?
The InChIKey is UAIUAHXGAHPVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN.C2H6/c1-11-2-4-12(5-3-11)16-15-7-6-14(17)10-13(15)8-9-18-16;1-2/h2-7,10H,8-9H2,1H3;1-2H3.
What are the key properties of 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane?
6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane has a molecular weight of 330.27 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(4-methylphenyl)-3,4-dihydroisoquinoline;ethane is sourced from PubChem (CID 145380003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).