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

C14H18ClN5 — CID 4148445

IUPAC4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N=C(Nc2ccc(Cl)cc2)N1
InChIInChI=1S/C14H18ClN5/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20)
InChIKeyYAARVULYILDNGZ-UHFFFAOYSA-N
MW291.79 g/mol
LogP2.69
Rot. Bonds1

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

4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine (PubChem CID 4148445) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
PubChem CID4148445
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N=C(Nc2ccc(Cl)cc2)N1
InChIInChI=1S/C14H18ClN5/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20)
InChIKeyYAARVULYILDNGZ-UHFFFAOYSA-N
XLogP2.69
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine (CID 4148445) is 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine is NC1=NC2(CCCCC2)N=C(Nc2ccc(Cl)cc2)N1.
What is the InChIKey of 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The InChIKey is YAARVULYILDNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c15-10-4-6-11(7-5-10)17-13-18-12(16)19-14(20-13)8-2-1-3-9-14/h4-7H,1-3,8-9H2,(H4,16,17,18,19,20).
What are the key properties of 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine has a molecular weight of 291.79 g/mol, XLogP of 2.69, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine is sourced from PubChem (CID 4148445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).