3,6-ditert-butyl-2H-azepine

C14H23N — CID 14927386

IUPAC3,6-ditert-butyl-2H-azepine
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)CN=C1
InChIInChI=1S/C14H23N/c1-13(2,3)11-7-8-12(10-15-9-11)14(4,5)6/h7-9H,10H2,1-6H3
InChIKeyPKDGZPFFVWKOOC-UHFFFAOYSA-N
MW205.34 g/mol
LogP4.02
Rot. Bonds

About 3,6-ditert-butyl-2H-azepine

3,6-ditert-butyl-2H-azepine (PubChem CID 14927386) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 3,6-ditert-butyl-2H-azepine.

Molecular Properties

Compound Name3,6-ditert-butyl-2H-azepine
PubChem CID14927386
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name3,6-ditert-butyl-2H-azepine
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)CN=C1
InChIInChI=1S/C14H23N/c1-13(2,3)11-7-8-12(10-15-9-11)14(4,5)6/h7-9H,10H2,1-6H3
InChIKeyPKDGZPFFVWKOOC-UHFFFAOYSA-N
XLogP4.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2Z,6E)-2,7-ditert-butyl-N-[(2E,3E)-2-ethylidene-4-fluoro-3-methylhexa-3,5-dienyl]nona-2,6,8-trien-1-imine
CID 176556879
5-ethenyl-3,5-diethyl-2H-pyridine
CID 21445150
4-tert-butyl-2H-pyrrole
CID 59058981
(2E,4E)-N-butyl-2-methyl-6-methylideneocta-2,4,7-trien-1-imine
CID 60138499
6-ethyl-2H-azepine
CID 68405224
N-butyl-2-methyl-6-methylideneocta-2,4,7-trien-1-imine
CID 72660204
5,6-dimethyl-2H-azepine
CID 88993608
(Z)-2-tert-butyl-N,5-dimethyl-4-methylidenehex-2-en-1-imine
CID 89088982
(E,2Z)-N-ethyl-2-ethylidene-3-methylpent-3-en-1-imine
CID 89881301
(E)-2-methyl-N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]but-2-en-1-imine
CID 118145587
4,6-dimethyl-2H-azepine
CID 121306140
N,5,6,6-tetramethylhepta-2,4-dien-1-imine
CID 123174819

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2H-azepine?
The IUPAC name of 3,6-ditert-butyl-2H-azepine (CID 14927386) is 3,6-ditert-butyl-2H-azepine.
What is the SMILES notation for 3,6-ditert-butyl-2H-azepine?
The canonical SMILES for 3,6-ditert-butyl-2H-azepine is CC(C)(C)C1=CC=C(C(C)(C)C)CN=C1.
What is the InChIKey of 3,6-ditert-butyl-2H-azepine?
The InChIKey is PKDGZPFFVWKOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-13(2,3)11-7-8-12(10-15-9-11)14(4,5)6/h7-9H,10H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-2H-azepine?
3,6-ditert-butyl-2H-azepine has a molecular weight of 205.34 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2H-azepine is sourced from PubChem (CID 14927386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).