5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine

C9H17N — CID 123370183

IUPAC5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCCC1=CCN(C)CCC1
InChIInChI=1S/C9H17N/c1-3-9-5-4-7-10(2)8-6-9/h6H,3-5,7-8H2,1-2H3
InChIKeyBTYFKUBBSKBXMX-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.05
Rot. Bonds1

About 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine

5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine (PubChem CID 123370183) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine
PubChem CID123370183
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine
SMILESCCC1=CCN(C)CCC1
InChIInChI=1S/C9H17N/c1-3-9-5-4-7-10(2)8-6-9/h6H,3-5,7-8H2,1-2H3
InChIKeyBTYFKUBBSKBXMX-UHFFFAOYSA-N
XLogP2.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.05
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-ethyl-1-methyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine (CID 123370183) is 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine is CCC1=CCN(C)CCC1.
What is the InChIKey of 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine?
The InChIKey is BTYFKUBBSKBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-3-9-5-4-7-10(2)8-6-9/h6H,3-5,7-8H2,1-2H3.
What are the key properties of 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine?
5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine has a molecular weight of 139.24 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-methyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 123370183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).