2-(4-methoxybutan-2-yl)-1H-azepine

C11H17NO — CID 174311560

IUPAC2-(4-methoxybutan-2-yl)-1H-azepine
SMILESCOCCC(C)C1=CC=CC=CN1
InChIInChI=1S/C11H17NO/c1-10(7-9-13-2)11-6-4-3-5-8-12-11/h3-6,8,10,12H,7,9H2,1-2H3
InChIKeyPKCCTELGXBETSX-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.22
Rot. Bonds4

About 2-(4-methoxybutan-2-yl)-1H-azepine

2-(4-methoxybutan-2-yl)-1H-azepine (PubChem CID 174311560) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-(4-methoxybutan-2-yl)-1H-azepine.

Molecular Properties

Compound Name2-(4-methoxybutan-2-yl)-1H-azepine
PubChem CID174311560
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-(4-methoxybutan-2-yl)-1H-azepine
SMILESCOCCC(C)C1=CC=CC=CN1
InChIInChI=1S/C11H17NO/c1-10(7-9-13-2)11-6-4-3-5-8-12-11/h3-6,8,10,12H,7,9H2,1-2H3
InChIKeyPKCCTELGXBETSX-UHFFFAOYSA-N
XLogP2.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-methoxybutan-2-yl)-1H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutan-2-yl)-1H-azepine?
The IUPAC name of 2-(4-methoxybutan-2-yl)-1H-azepine (CID 174311560) is 2-(4-methoxybutan-2-yl)-1H-azepine.
What is the SMILES notation for 2-(4-methoxybutan-2-yl)-1H-azepine?
The canonical SMILES for 2-(4-methoxybutan-2-yl)-1H-azepine is COCCC(C)C1=CC=CC=CN1.
What is the InChIKey of 2-(4-methoxybutan-2-yl)-1H-azepine?
The InChIKey is PKCCTELGXBETSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-10(7-9-13-2)11-6-4-3-5-8-12-11/h3-6,8,10,12H,7,9H2,1-2H3.
What are the key properties of 2-(4-methoxybutan-2-yl)-1H-azepine?
2-(4-methoxybutan-2-yl)-1H-azepine has a molecular weight of 179.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutan-2-yl)-1H-azepine is sourced from PubChem (CID 174311560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).