3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine

C12H17N — CID 123602693

IUPAC3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine
SMILESC=C(C)CC1=CN=CC(CC)C=C1
InChIInChI=1S/C12H17N/c1-4-11-5-6-12(7-10(2)3)9-13-8-11/h5-6,8-9,11H,2,4,7H2,1,3H3
InChIKeyOSQOLUKVEMKDFB-UHFFFAOYSA-N
MW175.27 g/mol
LogP3.50
Rot. Bonds3

About 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine

3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine (PubChem CID 123602693) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine.

Molecular Properties

Compound Name3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine
PubChem CID123602693
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine
SMILESC=C(C)CC1=CN=CC(CC)C=C1
InChIInChI=1S/C12H17N/c1-4-11-5-6-12(7-10(2)3)9-13-8-11/h5-6,8-9,11H,2,4,7H2,1,3H3
InChIKeyOSQOLUKVEMKDFB-UHFFFAOYSA-N
XLogP3.50
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.50
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 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine?
The IUPAC name of 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine (CID 123602693) is 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine.
What is the SMILES notation for 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine?
The canonical SMILES for 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine is C=C(C)CC1=CN=CC(CC)C=C1.
What is the InChIKey of 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine?
The InChIKey is OSQOLUKVEMKDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-4-11-5-6-12(7-10(2)3)9-13-8-11/h5-6,8-9,11H,2,4,7H2,1,3H3.
What are the key properties of 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine?
3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine has a molecular weight of 175.27 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-(2-methylprop-2-enyl)-3H-azepine is sourced from PubChem (CID 123602693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).