2,4-ditert-butyl-6-chloroaniline

C14H22ClN — CID 12858539

IUPAC2,4-ditert-butyl-6-chloroaniline
SMILESCC(C)(C)c1cc(Cl)c(N)c(C(C)(C)C)c1
InChIInChI=1S/C14H22ClN/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,16H2,1-6H3
InChIKeyVFXCLHCOKQTJHQ-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.52
Rot. Bonds

About 2,4-ditert-butyl-6-chloroaniline

2,4-ditert-butyl-6-chloroaniline (PubChem CID 12858539) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-chloroaniline.

Molecular Properties

Compound Name2,4-ditert-butyl-6-chloroaniline
PubChem CID12858539
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name2,4-ditert-butyl-6-chloroaniline
SMILESCC(C)(C)c1cc(Cl)c(N)c(C(C)(C)C)c1
InChIInChI=1S/C14H22ClN/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,16H2,1-6H3
InChIKeyVFXCLHCOKQTJHQ-UHFFFAOYSA-N
XLogP4.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-chloroaniline?
The IUPAC name of 2,4-ditert-butyl-6-chloroaniline (CID 12858539) is 2,4-ditert-butyl-6-chloroaniline.
What is the SMILES notation for 2,4-ditert-butyl-6-chloroaniline?
The canonical SMILES for 2,4-ditert-butyl-6-chloroaniline is CC(C)(C)c1cc(Cl)c(N)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-chloroaniline?
The InChIKey is VFXCLHCOKQTJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8H,16H2,1-6H3.
What are the key properties of 2,4-ditert-butyl-6-chloroaniline?
2,4-ditert-butyl-6-chloroaniline has a molecular weight of 239.79 g/mol, XLogP of 4.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-chloroaniline is sourced from PubChem (CID 12858539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).