4-tert-butyl-2-methoxy-3H-azepine

C11H17NO — CID 134996853

IUPAC4-tert-butyl-2-methoxy-3H-azepine
SMILESCOC1=NC=CC=C(C(C)(C)C)C1
InChIInChI=1S/C11H17NO/c1-11(2,3)9-6-5-7-12-10(8-9)13-4/h5-7H,8H2,1-4H3
InChIKeyQAUQSXCSXNCPSN-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.92
Rot. Bonds

About 4-tert-butyl-2-methoxy-3H-azepine

4-tert-butyl-2-methoxy-3H-azepine (PubChem CID 134996853) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-tert-butyl-2-methoxy-3H-azepine.

Molecular Properties

Compound Name4-tert-butyl-2-methoxy-3H-azepine
PubChem CID134996853
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-tert-butyl-2-methoxy-3H-azepine
SMILESCOC1=NC=CC=C(C(C)(C)C)C1
InChIInChI=1S/C11H17NO/c1-11(2,3)9-6-5-7-12-10(8-9)13-4/h5-7H,8H2,1-4H3
InChIKeyQAUQSXCSXNCPSN-UHFFFAOYSA-N
XLogP2.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-2-methoxy-7-propan-2-yloxy-3H-azepine
CID 101083542
7-methyl-2-[(2-methylpropan-2-yl)oxy]-1H-1,3-diazepine
CID 130013666
1-tert-butyl-3-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2,5-dimethoxybenzene
CID 68743422
1-tert-butyl-3-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-5-methylbenzene
CID 68742471
1-tert-butylcyclopenta-1,3-diene;dichlorozirconium
CID 175242307
3-tert-butyl-2-methoxy-3H-azepine
CID 102169082
(E)-but-2-ene;1-tert-butyl-4-methylcyclopenta-1,3-diene;ethane
CID 143856298
5-bromo-1-tert-butylcyclohexa-1,3-diene
CID 173042940
1-tert-butyl-5-chlorocyclohexa-1,3-diene
CID 173042938
1-tert-butyl-4-(2,2,2-trifluoroethoxy)cyclopenta-1,3-diene
CID 158556333
5-methoxy-4-azabicyclo[6.4.1]trideca-1(12),2,4,6,8,10-hexaene
CID 71364933
1-[2-(4-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-yl]-2-methoxy-3-phenylbenzene
CID 68742506

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methoxy-3H-azepine?
The IUPAC name of 4-tert-butyl-2-methoxy-3H-azepine (CID 134996853) is 4-tert-butyl-2-methoxy-3H-azepine.
What is the SMILES notation for 4-tert-butyl-2-methoxy-3H-azepine?
The canonical SMILES for 4-tert-butyl-2-methoxy-3H-azepine is COC1=NC=CC=C(C(C)(C)C)C1.
What is the InChIKey of 4-tert-butyl-2-methoxy-3H-azepine?
The InChIKey is QAUQSXCSXNCPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-11(2,3)9-6-5-7-12-10(8-9)13-4/h5-7H,8H2,1-4H3.
What are the key properties of 4-tert-butyl-2-methoxy-3H-azepine?
4-tert-butyl-2-methoxy-3H-azepine has a molecular weight of 179.26 g/mol, XLogP of 2.92, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methoxy-3H-azepine is sourced from PubChem (CID 134996853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).