2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline

C21H29N3 — CID 89061491

IUPAC2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline
SMILESCC(C)(C)c1cc(/C=N/Cc2ccccn2)c(N)c(C(C)(C)C)c1
InChIInChI=1S/C21H29N3/c1-20(2,3)16-11-15(19(22)18(12-16)21(4,5)6)13-23-14-17-9-7-8-10-24-17/h7-13H,14,22H2,1-6H3/b23-13+
InChIKeyGTTPRGFDYYWGDE-YDZHTSKRSA-N
MW323.48 g/mol
LogP4.88
Rot. Bonds3

About 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline

2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline (PubChem CID 89061491) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline
PubChem CID89061491
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline
SMILESCC(C)(C)c1cc(/C=N/Cc2ccccn2)c(N)c(C(C)(C)C)c1
InChIInChI=1S/C21H29N3/c1-20(2,3)16-11-15(19(22)18(12-16)21(4,5)6)13-23-14-17-9-7-8-10-24-17/h7-13H,14,22H2,1-6H3/b23-13+
InChIKeyGTTPRGFDYYWGDE-YDZHTSKRSA-N
XLogP4.88
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(pyridin-2-ylmethyliminomethyl)benzene-1,4-diol
CID 136832873
nickel;bis(4-(pyridin-2-ylmethyliminomethyl)benzene-1,3-diol)
CID 3688663
benzene-1,2-diol;oxovanadium;2-(pyridin-2-ylmethyliminomethyl)phenol
CID 171438202
ethane;1-phenyl-N-(pyridin-2-ylmethyl)methanimine
CID 91466095
tris(2,4-ditert-butyl-6-[[3-[[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenolate);tris(hafnium(4+));hexakis(2-methylpropan-2-olate)
CID 139166398
CID 173215314
CID 173215314
2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol
CID 101136521
dizinc;chloroform;bis(2-chloro-6-(pyridin-2-ylmethyliminomethyl)phenolate);diacetate
CID 139061695
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium
CID 139167104
4-propan-2-yl-2,6-bis(2-pyridin-2-ylethyliminomethyl)phenol
CID 139174160
4-(pyridin-2-ylmethyliminomethyl)-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
CID 4601521
2-(2-pyridin-2-ylethyliminomethyl)benzene-1,4-diol
CID 136738932

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline?
The IUPAC name of 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline (CID 89061491) is 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline.
What is the SMILES notation for 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline?
The canonical SMILES for 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline is CC(C)(C)c1cc(/C=N/Cc2ccccn2)c(N)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline?
The InChIKey is GTTPRGFDYYWGDE-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H29N3/c1-20(2,3)16-11-15(19(22)18(12-16)21(4,5)6)13-23-14-17-9-7-8-10-24-17/h7-13H,14,22H2,1-6H3/b23-13+.
What are the key properties of 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline?
2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline has a molecular weight of 323.48 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-(pyridin-2-ylmethyliminomethyl)aniline is sourced from PubChem (CID 89061491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).