5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

C16H24ClN5 — CID 56679013

IUPAC5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIInChI=1S/C16H23N5.ClH/c1-12-5-7-13(8-6-12)11-21-15(18)19-14(17)20-16(21)9-3-2-4-10-16;/h5-8H,2-4,9-11H2,1H3,(H4,17,18,19,20);1H
InChIKeyZCQGLBZWWKLOTB-UHFFFAOYSA-N
MW321.86 g/mol
LogP2.52
Rot. Bonds2

About 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride

5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (PubChem CID 56679013) has the molecular formula C16H24ClN5 and a molecular weight of 321.86 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
PubChem CID56679013
Molecular FormulaC16H24ClN5
Molecular Weight321.86 g/mol
Exact Mass321.17
IUPAC Name5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
SMILESCc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1.Cl
InChIInChI=1S/C16H23N5.ClH/c1-12-5-7-13(8-6-12)11-21-15(18)19-14(17)20-16(21)9-3-2-4-10-16;/h5-8H,2-4,9-11H2,1H3,(H4,17,18,19,20);1H
InChIKeyZCQGLBZWWKLOTB-UHFFFAOYSA-N
XLogP2.52
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.86
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The IUPAC name of 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride (CID 56679013) is 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is Cc1ccc(CN2C(N)=NC(N)=NC23CCCCC3)cc1.Cl.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
The InChIKey is ZCQGLBZWWKLOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.ClH/c1-12-5-7-13(8-6-12)11-21-15(18)19-14(17)20-16(21)9-3-2-4-10-16;/h5-8H,2-4,9-11H2,1H3,(H4,17,18,19,20);1H.
What are the key properties of 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride?
5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride has a molecular weight of 321.86 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride is sourced from PubChem (CID 56679013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).