6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole

C17H17BrClN — CID 151532667

IUPAC6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole
SMILESCCc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2)cc1
InChIInChI=1S/C17H17BrClN/c1-2-12-3-5-13(6-4-12)9-20-10-14-7-15(18)8-17(19)16(14)11-20/h3-8H,2,9-11H2,1H3
InChIKeyPWUOKGYNVZKWIV-UHFFFAOYSA-N
MW350.69 g/mol
LogP5.18
Rot. Bonds3

About 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole

6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole (PubChem CID 151532667) has the molecular formula C17H17BrClN and a molecular weight of 350.69 g/mol. Its IUPAC name is 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole
PubChem CID151532667
Molecular FormulaC17H17BrClN
Molecular Weight350.69 g/mol
Exact Mass349.02
IUPAC Name6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole
SMILESCCc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2)cc1
InChIInChI=1S/C17H17BrClN/c1-2-12-3-5-13(6-4-12)9-20-10-14-7-15(18)8-17(19)16(14)11-20/h3-8H,2,9-11H2,1H3
InChIKeyPWUOKGYNVZKWIV-UHFFFAOYSA-N
XLogP5.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.69
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-Bromo-4-chloro-2-[(4-fluorophenyl)methyl]-1,3-dihydroisoindole
CID 150171538
6-Bromo-4-chloro-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 151278709
(3aR,9bR)-2-benzyl-7-bromo-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 46909233
1-[1-[4-(4-Bromo-3-chlorophenyl)phenyl]ethyl]pyrrolidine
CID 60046879
1-Benzyl-3-(4-bromo-2-chlorophenyl)pyrrolidine
CID 67512772
trans-2-benzyl-7-bromo-6-chloro-3a-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
CID 70664425
2-benzyl-7-bromo-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70664426
cis-2-benzyl-7-bromo-6-chloro-3a-methyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole
CID 70665186
(3aR,9bS)-2-benzyl-7-bromo-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 70665187
6-Bromo-2-(2-chloro-6-methylbenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 126572298
1-(4-bromo-2-methylphenyl)-N,N-dimethylmethanamine;1-(4-chloro-2-methylphenyl)-N,N-dimethylmethanamine
CID 142050679
(3aR)-2-benzyl-7-bromo-6-chloro-3a-methyl-3,4,5,9b-tetrahydro-1H-benzo[e]isoindole
CID 144050985

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole?
The IUPAC name of 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole (CID 151532667) is 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole?
The canonical SMILES for 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole is CCc1ccc(CN2Cc3cc(Br)cc(Cl)c3C2)cc1.
What is the InChIKey of 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole?
The InChIKey is PWUOKGYNVZKWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN/c1-2-12-3-5-13(6-4-12)9-20-10-14-7-15(18)8-17(19)16(14)11-20/h3-8H,2,9-11H2,1H3.
What are the key properties of 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole?
6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole has a molecular weight of 350.69 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-2-[(4-ethylphenyl)methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 151532667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).