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

C14H23N — CID 134891208

IUPAC3,5-ditert-butyl-3H-azepine
SMILESCC(C)(C)C1=CC(C(C)(C)C)C=NC=C1
InChIInChI=1S/C14H23N/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7-10,12H,1-6H3
InChIKeyPOAHUCBRRDLJJA-UHFFFAOYSA-N
MW205.34 g/mol
LogP4.22
Rot. Bonds

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

3,5-ditert-butyl-3H-azepine (PubChem CID 134891208) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 3,5-ditert-butyl-3H-azepine.

Molecular Properties

Compound Name3,5-ditert-butyl-3H-azepine
PubChem CID134891208
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name3,5-ditert-butyl-3H-azepine
SMILESCC(C)(C)C1=CC(C(C)(C)C)C=NC=C1
InChIInChI=1S/C14H23N/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7-10,12H,1-6H3
InChIKeyPOAHUCBRRDLJJA-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,6-ditert-butyl-3H-azepine
CID 10987408
6-fluoro-7,8a-dimethyl-4aH-isoquinoline
CID 70334339
3-(2-Fluoropropan-2-yl)-3-methylazepine
CID 138721121
N-[(1Z,4Z)-6-fluoro-3-methyl-3-propan-2-ylhexa-1,4-dienyl]propan-1-imine
CID 178088574
3,6-dimethyl-3H-azepine
CID 10103165
5-tert-butyl-2-methyl-3H-azepine
CID 12982476
3,3,5-Trimethylazepine
CID 68264481
(2Z)-N-ethenyl-3-propan-2-yl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-imine
CID 88576624
5-Tert-butyl-3,3-dimethylazepine
CID 89070578
4-methyl-6-[(2E,4E,6Z)-octa-2,4,6-trien-4-yl]-4H-azepine
CID 89308173
5-propyl-3H-azepine
CID 90827207
5-ethyl-3H-azepine
CID 90996471

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-3H-azepine?
The IUPAC name of 3,5-ditert-butyl-3H-azepine (CID 134891208) is 3,5-ditert-butyl-3H-azepine.
What is the SMILES notation for 3,5-ditert-butyl-3H-azepine?
The canonical SMILES for 3,5-ditert-butyl-3H-azepine is CC(C)(C)C1=CC(C(C)(C)C)C=NC=C1.
What is the InChIKey of 3,5-ditert-butyl-3H-azepine?
The InChIKey is POAHUCBRRDLJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-13(2,3)11-7-8-15-10-12(9-11)14(4,5)6/h7-10,12H,1-6H3.
What are the key properties of 3,5-ditert-butyl-3H-azepine?
3,5-ditert-butyl-3H-azepine has a molecular weight of 205.34 g/mol, XLogP of 4.22, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-3H-azepine is sourced from PubChem (CID 134891208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).