4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

C21H24BrN3O — CID 53197707

IUPAC4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCc1ccc(C2=NC3(CCNCC3)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C21H24BrN3O/c1-14-2-4-15(5-3-14)18-13-19(17-12-16(22)6-7-20(17)26)25-21(24-18)8-10-23-11-9-21/h2-7,12,19,23,25-26H,8-11,13H2,1H3
InChIKeyKJXXSMZLHVJQSD-UHFFFAOYSA-N
MW414.35 g/mol
LogP4.07
Rot. Bonds2

About 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 53197707) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID53197707
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCc1ccc(C2=NC3(CCNCC3)NC(c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C21H24BrN3O/c1-14-2-4-15(5-3-14)18-13-19(17-12-16(22)6-7-20(17)26)25-21(24-18)8-10-23-11-9-21/h2-7,12,19,23,25-26H,8-11,13H2,1H3
InChIKeyKJXXSMZLHVJQSD-UHFFFAOYSA-N
XLogP4.07
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 53197707) is 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is Cc1ccc(C2=NC3(CCNCC3)NC(c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is KJXXSMZLHVJQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O/c1-14-2-4-15(5-3-14)18-13-19(17-12-16(22)6-7-20(17)26)25-21(24-18)8-10-23-11-9-21/h2-7,12,19,23,25-26H,8-11,13H2,1H3.
What are the key properties of 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 414.35 g/mol, XLogP of 4.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 53197707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).