2,5-ditert-butyl-3-chloro-3H-azepine

C14H22ClN — CID 134981947

IUPAC2,5-ditert-butyl-3-chloro-3H-azepine
SMILESCC(C)(C)C1=CC(Cl)C(C(C)(C)C)=NC=C1
InChIInChI=1S/C14H22ClN/c1-13(2,3)10-7-8-16-12(11(15)9-10)14(4,5)6/h7-9,11H,1-6H3
InChIKeyHXFWLXNNECNGJK-UHFFFAOYSA-N
MW239.79 g/mol
LogP4.58
Rot. Bonds

About 2,5-ditert-butyl-3-chloro-3H-azepine

2,5-ditert-butyl-3-chloro-3H-azepine (PubChem CID 134981947) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 2,5-ditert-butyl-3-chloro-3H-azepine.

Molecular Properties

Compound Name2,5-ditert-butyl-3-chloro-3H-azepine
PubChem CID134981947
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name2,5-ditert-butyl-3-chloro-3H-azepine
SMILESCC(C)(C)C1=CC(Cl)C(C(C)(C)C)=NC=C1
InChIInChI=1S/C14H22ClN/c1-13(2,3)10-7-8-16-12(11(15)9-10)14(4,5)6/h7-9,11H,1-6H3
InChIKeyHXFWLXNNECNGJK-UHFFFAOYSA-N
XLogP4.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
2,5-ditert-butyl-3-chloro-3H-azepine;methanol;trichlorotitanium
CID 134981946
2-tert-butyl-6-prop-1-en-2-yl-3H-azepine
CID 123666698
2-(chloromethyl)-4-methyl-3H-azepine
CID 143013207
4-Chloro-3-methyl-7-azatricyclo[9.4.0.01,6]pentadeca-2,4,6,8,10,12-hexaene
CID 149984318
(6Z,8E)-8-tert-butyl-2-chloro-4,5-dihydro-3H-azonine
CID 157035511
(6Z)-6-[(E)-2-tert-butylbut-2-enylidene]-2-(chloromethyl)-7-methylidene-3H-azepine
CID 169991921
2-Ethyl-3,3,6-trimethylazepine
CID 171488498
8-tert-butyl-2-chloro-4,5-dihydro-3H-azonine
CID 173979049

Frequently Asked Questions

What is the IUPAC name of 2,5-ditert-butyl-3-chloro-3H-azepine?
The IUPAC name of 2,5-ditert-butyl-3-chloro-3H-azepine (CID 134981947) is 2,5-ditert-butyl-3-chloro-3H-azepine.
What is the SMILES notation for 2,5-ditert-butyl-3-chloro-3H-azepine?
The canonical SMILES for 2,5-ditert-butyl-3-chloro-3H-azepine is CC(C)(C)C1=CC(Cl)C(C(C)(C)C)=NC=C1.
What is the InChIKey of 2,5-ditert-butyl-3-chloro-3H-azepine?
The InChIKey is HXFWLXNNECNGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-13(2,3)10-7-8-16-12(11(15)9-10)14(4,5)6/h7-9,11H,1-6H3.
What are the key properties of 2,5-ditert-butyl-3-chloro-3H-azepine?
2,5-ditert-butyl-3-chloro-3H-azepine has a molecular weight of 239.79 g/mol, XLogP of 4.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-ditert-butyl-3-chloro-3H-azepine is sourced from PubChem (CID 134981947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).