5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole

C19H22BrNO — CID 25172546

IUPAC5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole
SMILESCC1(C)c2ccc(Br)cc2C(C)(C)N1OCc1ccccc1
InChIInChI=1S/C19H22BrNO/c1-18(2)16-11-10-15(20)12-17(16)19(3,4)21(18)22-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyIZLITIJCTIJQOJ-UHFFFAOYSA-N
MW360.30 g/mol
LogP5.37
Rot. Bonds3

About 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole

5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole (PubChem CID 25172546) has the molecular formula C19H22BrNO and a molecular weight of 360.30 g/mol. Its IUPAC name is 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole.

Molecular Properties

Compound Name5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole
PubChem CID25172546
Molecular FormulaC19H22BrNO
Molecular Weight360.30 g/mol
Exact Mass359.09
IUPAC Name5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole
SMILESCC1(C)c2ccc(Br)cc2C(C)(C)N1OCc1ccccc1
InChIInChI=1S/C19H22BrNO/c1-18(2)16-11-10-15(20)12-17(16)19(3,4)21(18)22-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3
InChIKeyIZLITIJCTIJQOJ-UHFFFAOYSA-N
XLogP5.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.30
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole?
The IUPAC name of 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole (CID 25172546) is 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole.
What is the SMILES notation for 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole?
The canonical SMILES for 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole is CC1(C)c2ccc(Br)cc2C(C)(C)N1OCc1ccccc1.
What is the InChIKey of 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole?
The InChIKey is IZLITIJCTIJQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO/c1-18(2)16-11-10-15(20)12-17(16)19(3,4)21(18)22-13-14-8-6-5-7-9-14/h5-12H,13H2,1-4H3.
What are the key properties of 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole?
5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole has a molecular weight of 360.30 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,1,3,3-tetramethyl-2-phenylmethoxyisoindole is sourced from PubChem (CID 25172546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).