1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine

C24H33N3 — CID 10433574

IUPAC1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine
SMILES[H]N=C1N(c2ccc(C(C)CC)cc2)CCCN1c1ccc(C(C)CC)cc1
InChIInChI=1S/C24H33N3/c1-5-18(3)20-8-12-22(13-9-20)26-16-7-17-27(24(26)25)23-14-10-21(11-15-23)19(4)6-2/h8-15,18-19,25H,5-7,16-17H2,1-4H3
InChIKeyPUGLCELYQWRJRC-UHFFFAOYSA-N
MW363.55 g/mol
LogP6.37
Rot. Bonds6

About 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine

1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine (PubChem CID 10433574) has the molecular formula C24H33N3 and a molecular weight of 363.55 g/mol. Its IUPAC name is 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine.

Molecular Properties

Compound Name1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine
PubChem CID10433574
Molecular FormulaC24H33N3
Molecular Weight363.55 g/mol
Exact Mass363.27
IUPAC Name1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine
SMILES[H]N=C1N(c2ccc(C(C)CC)cc2)CCCN1c1ccc(C(C)CC)cc1
InChIInChI=1S/C24H33N3/c1-5-18(3)20-8-12-22(13-9-20)26-16-7-17-27(24(26)25)23-14-10-21(11-15-23)19(4)6-2/h8-15,18-19,25H,5-7,16-17H2,1-4H3
InChIKeyPUGLCELYQWRJRC-UHFFFAOYSA-N
XLogP6.37
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.55
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine?
The IUPAC name of 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine (CID 10433574) is 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine.
What is the SMILES notation for 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine?
The canonical SMILES for 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine is [H]N=C1N(c2ccc(C(C)CC)cc2)CCCN1c1ccc(C(C)CC)cc1.
What is the InChIKey of 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine?
The InChIKey is PUGLCELYQWRJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3/c1-5-18(3)20-8-12-22(13-9-20)26-16-7-17-27(24(26)25)23-14-10-21(11-15-23)19(4)6-2/h8-15,18-19,25H,5-7,16-17H2,1-4H3.
What are the key properties of 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine?
1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine has a molecular weight of 363.55 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-butan-2-ylphenyl)-1,3-diazinan-2-imine is sourced from PubChem (CID 10433574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).