3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol

C18H20BrN3O2 — CID 67606376

IUPAC3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCc3cccc(O)c3)ccc21
InChIInChI=1S/C18H20BrN3O2/c1-18(2,3)11-22-14-7-8-15(16(19)17(14)20-21-22)24-10-12-5-4-6-13(23)9-12/h4-9,23H,10-11H2,1-3H3
InChIKeyNIXUJDRGDFASGK-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.52
Rot. Bonds4

About 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol

3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol (PubChem CID 67606376) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol.

Molecular Properties

Compound Name3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol
PubChem CID67606376
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol
SMILESCC(C)(C)Cn1nnc2c(Br)c(OCc3cccc(O)c3)ccc21
InChIInChI=1S/C18H20BrN3O2/c1-18(2,3)11-22-14-7-8-15(16(19)17(14)20-21-22)24-10-12-5-4-6-13(23)9-12/h4-9,23H,10-11H2,1-3H3
InChIKeyNIXUJDRGDFASGK-UHFFFAOYSA-N
XLogP4.52
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol?
The IUPAC name of 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol (CID 67606376) is 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol.
What is the SMILES notation for 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol?
The canonical SMILES for 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol is CC(C)(C)Cn1nnc2c(Br)c(OCc3cccc(O)c3)ccc21.
What is the InChIKey of 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol?
The InChIKey is NIXUJDRGDFASGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-18(2,3)11-22-14-7-8-15(16(19)17(14)20-21-22)24-10-12-5-4-6-13(23)9-12/h4-9,23H,10-11H2,1-3H3.
What are the key properties of 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol?
3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol has a molecular weight of 390.28 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]oxymethyl]phenol is sourced from PubChem (CID 67606376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).