5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine

C11H19N — CID 90823234

IUPAC5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine
SMILESCCCC1=CC(C)C(C)C=NC1
InChIInChI=1S/C11H19N/c1-4-5-11-6-9(2)10(3)7-12-8-11/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyZOBRCYKKCPSTIW-UHFFFAOYSA-N
MW165.28 g/mol
LogP3.07
Rot. Bonds2

About 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine

5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine (PubChem CID 90823234) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine.

Molecular Properties

Compound Name5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine
PubChem CID90823234
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine
SMILESCCCC1=CC(C)C(C)C=NC1
InChIInChI=1S/C11H19N/c1-4-5-11-6-9(2)10(3)7-12-8-11/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyZOBRCYKKCPSTIW-UHFFFAOYSA-N
XLogP3.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine?
The IUPAC name of 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine (CID 90823234) is 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine.
What is the SMILES notation for 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine?
The canonical SMILES for 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine is CCCC1=CC(C)C(C)C=NC1.
What is the InChIKey of 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine?
The InChIKey is ZOBRCYKKCPSTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-4-5-11-6-9(2)10(3)7-12-8-11/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine?
5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine has a molecular weight of 165.28 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-propyl-5,6-dihydro-2H-azepine is sourced from PubChem (CID 90823234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).