6-tert-butyl-3H-azepine

C10H15N — CID 123966864

IUPAC6-tert-butyl-3H-azepine
SMILESCC(C)(C)C1=CN=CCC=C1
InChIInChI=1S/C10H15N/c1-10(2,3)9-6-4-5-7-11-8-9/h4,6-8H,5H2,1-3H3
InChIKeyMZHLCKLSUNRNCP-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.95
Rot. Bonds

About 6-tert-butyl-3H-azepine

6-tert-butyl-3H-azepine (PubChem CID 123966864) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 6-tert-butyl-3H-azepine.

Molecular Properties

Compound Name6-tert-butyl-3H-azepine
PubChem CID123966864
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name6-tert-butyl-3H-azepine
SMILESCC(C)(C)C1=CN=CCC=C1
InChIInChI=1S/C10H15N/c1-10(2,3)9-6-4-5-7-11-8-9/h4,6-8H,5H2,1-3H3
InChIKeyMZHLCKLSUNRNCP-UHFFFAOYSA-N
XLogP2.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-Fluoropropan-2-yl)-3-methylazepine
CID 138721121
3-Fluoro-3,6-dimethylazepine
CID 178157715
3,6-ditert-butyl-3H-azepine
CID 10987408
3,5-ditert-butyl-3H-azepine
CID 134891208
5-ethyl-6-fluoro-3H-azepine
CID 172369735
3,6-dimethyl-3H-azepine
CID 10103165
5-tert-butyl-2-methyl-3H-azepine
CID 12982476
6-propyl-3H-azepine
CID 53671035
4H-2-benzazepine
CID 54406986
5-methyl-3H-azepine
CID 54476230
5,6-dimethyl-3H-azepine
CID 54481058
4H-cyclohepta[c]pyridine
CID 57168320

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3H-azepine?
The IUPAC name of 6-tert-butyl-3H-azepine (CID 123966864) is 6-tert-butyl-3H-azepine.
What is the SMILES notation for 6-tert-butyl-3H-azepine?
The canonical SMILES for 6-tert-butyl-3H-azepine is CC(C)(C)C1=CN=CCC=C1.
What is the InChIKey of 6-tert-butyl-3H-azepine?
The InChIKey is MZHLCKLSUNRNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-10(2,3)9-6-4-5-7-11-8-9/h4,6-8H,5H2,1-3H3.
What are the key properties of 6-tert-butyl-3H-azepine?
6-tert-butyl-3H-azepine has a molecular weight of 149.24 g/mol, XLogP of 2.95, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3H-azepine is sourced from PubChem (CID 123966864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).