3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde

C12H25N3O — CID 14638327

IUPAC3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde
SMILESCC(C)(C)N1CN(C=O)CN(C(C)(C)C)C1
InChIInChI=1S/C12H25N3O/c1-11(2,3)14-7-13(10-16)8-15(9-14)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyFANOMXFYLIBIID-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.53
Rot. Bonds1

About 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde

3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde (PubChem CID 14638327) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde.

Molecular Properties

Compound Name3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde
PubChem CID14638327
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde
SMILESCC(C)(C)N1CN(C=O)CN(C(C)(C)C)C1
InChIInChI=1S/C12H25N3O/c1-11(2,3)14-7-13(10-16)8-15(9-14)12(4,5)6/h10H,7-9H2,1-6H3
InChIKeyFANOMXFYLIBIID-UHFFFAOYSA-N
XLogP1.53
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-Triazine-1,3-dicarboxaldehyde, hexahydro-5-tert-butyl-
CID 550706
5-tert-Butyl-1,3-dimethyl-1,3,5-triazinan-2-one
CID 12397332
5-Tert-butyl-1-methyl-1,3,5-triazinan-2-one
CID 59694501
1-Tert-butyl-3,5-diethyl-1,3,5-triazinane-2,4,6-trione
CID 70667200
1,3,4,4,5-Pentamethyl-1,3,5-triazinan-2-one
CID 90783932
1-Tert-butyl-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 118583294
1,3-Ditert-butyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 146631123
1-Tert-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 149302621
5-Tert-butyl-1,3-diethyl-1,3,5-triazinan-2-one
CID 15122837
1,3,5-Tritert-butyl-1,3,5-triazinan-2-one
CID 24974965

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde?
The IUPAC name of 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde (CID 14638327) is 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde.
What is the SMILES notation for 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde?
The canonical SMILES for 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde is CC(C)(C)N1CN(C=O)CN(C(C)(C)C)C1.
What is the InChIKey of 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde?
The InChIKey is FANOMXFYLIBIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-11(2,3)14-7-13(10-16)8-15(9-14)12(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde?
3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde has a molecular weight of 227.35 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-1,3,5-triazinane-1-carbaldehyde is sourced from PubChem (CID 14638327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).