7-butan-2-yl-4-methyl-4H-azepine

C11H17N — CID 130215739

IUPAC7-butan-2-yl-4-methyl-4H-azepine
SMILESCCC(C)C1=NC=CC(C)C=C1
InChIInChI=1S/C11H17N/c1-4-10(3)11-6-5-9(2)7-8-12-11/h5-10H,4H2,1-3H3
InChIKeyOKIJXCXTFDJPRM-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.19
Rot. Bonds2

About 7-butan-2-yl-4-methyl-4H-azepine

7-butan-2-yl-4-methyl-4H-azepine (PubChem CID 130215739) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 7-butan-2-yl-4-methyl-4H-azepine.

Molecular Properties

Compound Name7-butan-2-yl-4-methyl-4H-azepine
PubChem CID130215739
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name7-butan-2-yl-4-methyl-4H-azepine
SMILESCCC(C)C1=NC=CC(C)C=C1
InChIInChI=1S/C11H17N/c1-4-10(3)11-6-5-9(2)7-8-12-11/h5-10H,4H2,1-3H3
InChIKeyOKIJXCXTFDJPRM-UHFFFAOYSA-N
XLogP3.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-methyl-4H-azepine?
The IUPAC name of 7-butan-2-yl-4-methyl-4H-azepine (CID 130215739) is 7-butan-2-yl-4-methyl-4H-azepine.
What is the SMILES notation for 7-butan-2-yl-4-methyl-4H-azepine?
The canonical SMILES for 7-butan-2-yl-4-methyl-4H-azepine is CCC(C)C1=NC=CC(C)C=C1.
What is the InChIKey of 7-butan-2-yl-4-methyl-4H-azepine?
The InChIKey is OKIJXCXTFDJPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-4-10(3)11-6-5-9(2)7-8-12-11/h5-10H,4H2,1-3H3.
What are the key properties of 7-butan-2-yl-4-methyl-4H-azepine?
7-butan-2-yl-4-methyl-4H-azepine has a molecular weight of 163.26 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butan-2-yl-4-methyl-4H-azepine is sourced from PubChem (CID 130215739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).