4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine

C16H23N5 — CID 879167

IUPAC4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESCc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1C
InChIInChI=1S/C16H23N5/c1-11-7-6-8-13(12(11)2)18-15-19-14(17)20-16(21-15)9-4-3-5-10-16/h6-8H,3-5,9-10H2,1-2H3,(H4,17,18,19,20,21)
InChIKeyXFMAXWPDQDAEIZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.65
Rot. Bonds1

About 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine

4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine (PubChem CID 879167) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
PubChem CID879167
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESCc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1C
InChIInChI=1S/C16H23N5/c1-11-7-6-8-13(12(11)2)18-15-19-14(17)20-16(21-15)9-4-3-5-10-16/h6-8H,3-5,9-10H2,1-2H3,(H4,17,18,19,20,21)
InChIKeyXFMAXWPDQDAEIZ-UHFFFAOYSA-N
XLogP2.65
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The IUPAC name of 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine (CID 879167) is 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine is Cc1cccc(NC2=NC3(CCCCC3)N=C(N)N2)c1C.
What is the InChIKey of 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The InChIKey is XFMAXWPDQDAEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-11-7-6-8-13(12(11)2)18-15-19-14(17)20-16(21-15)9-4-3-5-10-16/h6-8H,3-5,9-10H2,1-2H3,(H4,17,18,19,20,21).
What are the key properties of 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine has a molecular weight of 285.39 g/mol, XLogP of 2.65, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dimethylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine is sourced from PubChem (CID 879167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).