2-butan-2-yl-4H-azepine

C10H15N — CID 129171157

IUPAC2-butan-2-yl-4H-azepine
SMILESCCC(C)C1=CCC=CC=N1
InChIInChI=1S/C10H15N/c1-3-9(2)10-7-5-4-6-8-11-10/h4,6-9H,3,5H2,1-2H3
InChIKeyHEEKMNLRVMVRFP-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.95
Rot. Bonds2

About 2-butan-2-yl-4H-azepine

2-butan-2-yl-4H-azepine (PubChem CID 129171157) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 2-butan-2-yl-4H-azepine.

Molecular Properties

Compound Name2-butan-2-yl-4H-azepine
PubChem CID129171157
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name2-butan-2-yl-4H-azepine
SMILESCCC(C)C1=CCC=CC=N1
InChIInChI=1S/C10H15N/c1-3-9(2)10-7-5-4-6-8-11-10/h4,6-9H,3,5H2,1-2H3
InChIKeyHEEKMNLRVMVRFP-UHFFFAOYSA-N
XLogP2.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4H-azepine?
The IUPAC name of 2-butan-2-yl-4H-azepine (CID 129171157) is 2-butan-2-yl-4H-azepine.
What is the SMILES notation for 2-butan-2-yl-4H-azepine?
The canonical SMILES for 2-butan-2-yl-4H-azepine is CCC(C)C1=CCC=CC=N1.
What is the InChIKey of 2-butan-2-yl-4H-azepine?
The InChIKey is HEEKMNLRVMVRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-3-9(2)10-7-5-4-6-8-11-10/h4,6-9H,3,5H2,1-2H3.
What are the key properties of 2-butan-2-yl-4H-azepine?
2-butan-2-yl-4H-azepine has a molecular weight of 149.24 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4H-azepine is sourced from PubChem (CID 129171157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).