2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol

C18H19BrCl2N4O — CID 90923976

IUPAC2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol
SMILESCC(C)(C)Cn1nnc2c(Br)c(NCc3cc(Cl)cc(Cl)c3O)ccc21
InChIInChI=1S/C18H19BrCl2N4O/c1-18(2,3)9-25-14-5-4-13(15(19)16(14)23-24-25)22-8-10-6-11(20)7-12(21)17(10)26/h4-7,22,26H,8-9H2,1-3H3
InChIKeyJVUSVEFFXAPGNE-UHFFFAOYSA-N
MW458.19 g/mol
LogP5.86
Rot. Bonds4

About 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol

2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol (PubChem CID 90923976) has the molecular formula C18H19BrCl2N4O and a molecular weight of 458.19 g/mol. Its IUPAC name is 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol
PubChem CID90923976
Molecular FormulaC18H19BrCl2N4O
Molecular Weight458.19 g/mol
Exact Mass456.01
IUPAC Name2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol
SMILESCC(C)(C)Cn1nnc2c(Br)c(NCc3cc(Cl)cc(Cl)c3O)ccc21
InChIInChI=1S/C18H19BrCl2N4O/c1-18(2,3)9-25-14-5-4-13(15(19)16(14)23-24-25)22-8-10-6-11(20)7-12(21)17(10)26/h4-7,22,26H,8-9H2,1-3H3
InChIKeyJVUSVEFFXAPGNE-UHFFFAOYSA-N
XLogP5.86
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.19
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol (CID 90923976) is 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol is CC(C)(C)Cn1nnc2c(Br)c(NCc3cc(Cl)cc(Cl)c3O)ccc21.
What is the InChIKey of 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol?
The InChIKey is JVUSVEFFXAPGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrCl2N4O/c1-18(2,3)9-25-14-5-4-13(15(19)16(14)23-24-25)22-8-10-6-11(20)7-12(21)17(10)26/h4-7,22,26H,8-9H2,1-3H3.
What are the key properties of 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol?
2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol has a molecular weight of 458.19 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl]amino]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 90923976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).