5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C15H20BrN5 — CID 3057051

IUPAC5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC1CCC2(CC1)N=C(N)N=C(N)N2c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN5/c1-10-6-8-15(9-7-10)20-13(17)19-14(18)21(15)12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20)
InChIKeyPFJQKPUFOSXEQF-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.80
Rot. Bonds1

About 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 3057051) has the molecular formula C15H20BrN5 and a molecular weight of 350.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID3057051
Molecular FormulaC15H20BrN5
Molecular Weight350.26 g/mol
Exact Mass349.09
IUPAC Name5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCC1CCC2(CC1)N=C(N)N=C(N)N2c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN5/c1-10-6-8-15(9-7-10)20-13(17)19-14(18)21(15)12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20)
InChIKeyPFJQKPUFOSXEQF-UHFFFAOYSA-N
XLogP2.80
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 3057051) is 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CC1CCC2(CC1)N=C(N)N=C(N)N2c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is PFJQKPUFOSXEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5/c1-10-6-8-15(9-7-10)20-13(17)19-14(18)21(15)12-4-2-11(16)3-5-12/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20).
What are the key properties of 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 350.26 g/mol, XLogP of 2.80, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-9-methyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 3057051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).