3,7-diethyl-3-methylazepine

C11H17N — CID 118320731

IUPAC3,7-diethyl-3-methylazepine
SMILESCCC1=CC=CC(C)(CC)C=N1
InChIInChI=1S/C11H17N/c1-4-10-7-6-8-11(3,5-2)9-12-10/h6-9H,4-5H2,1-3H3
InChIKeyLADCUQJEEJCAPN-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.34
Rot. Bonds2

About 3,7-diethyl-3-methylazepine

3,7-diethyl-3-methylazepine (PubChem CID 118320731) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3,7-diethyl-3-methylazepine.

Molecular Properties

Compound Name3,7-diethyl-3-methylazepine
PubChem CID118320731
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3,7-diethyl-3-methylazepine
SMILESCCC1=CC=CC(C)(CC)C=N1
InChIInChI=1S/C11H17N/c1-4-10-7-6-8-11(3,5-2)9-12-10/h6-9H,4-5H2,1-3H3
InChIKeyLADCUQJEEJCAPN-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-3-methylazepine?
The IUPAC name of 3,7-diethyl-3-methylazepine (CID 118320731) is 3,7-diethyl-3-methylazepine.
What is the SMILES notation for 3,7-diethyl-3-methylazepine?
The canonical SMILES for 3,7-diethyl-3-methylazepine is CCC1=CC=CC(C)(CC)C=N1.
What is the InChIKey of 3,7-diethyl-3-methylazepine?
The InChIKey is LADCUQJEEJCAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-4-10-7-6-8-11(3,5-2)9-12-10/h6-9H,4-5H2,1-3H3.
What are the key properties of 3,7-diethyl-3-methylazepine?
3,7-diethyl-3-methylazepine has a molecular weight of 163.26 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-3-methylazepine is sourced from PubChem (CID 118320731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).