ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine

C15H33N — CID 153330187

IUPACethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine
SMILESCC.CC.CCCC1(CC)C=CCCNC1
InChIInChI=1S/C11H21N.2C2H6/c1-3-7-11(4-2)8-5-6-9-12-10-11;2*1-2/h5,8,12H,3-4,6-7,9-10H2,1-2H3;2*1-2H3
InChIKeyBMZOSMVVXGAIBP-UHFFFAOYSA-N
MW227.44 g/mol
LogP4.78
Rot. Bonds3

About ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine

ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine (PubChem CID 153330187) has the molecular formula C15H33N and a molecular weight of 227.44 g/mol. Its IUPAC name is ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine.

Molecular Properties

Compound Nameethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine
PubChem CID153330187
Molecular FormulaC15H33N
Molecular Weight227.44 g/mol
Exact Mass227.26
IUPAC Nameethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine
SMILESCC.CC.CCCC1(CC)C=CCCNC1
InChIInChI=1S/C11H21N.2C2H6/c1-3-7-11(4-2)8-5-6-9-12-10-11;2*1-2/h5,8,12H,3-4,6-7,9-10H2,1-2H3;2*1-2H3
InChIKeyBMZOSMVVXGAIBP-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.44
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine?
The IUPAC name of ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine (CID 153330187) is ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine.
What is the SMILES notation for ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine?
The canonical SMILES for ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine is CC.CC.CCCC1(CC)C=CCCNC1.
What is the InChIKey of ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine?
The InChIKey is BMZOSMVVXGAIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N.2C2H6/c1-3-7-11(4-2)8-5-6-9-12-10-11;2*1-2/h5,8,12H,3-4,6-7,9-10H2,1-2H3;2*1-2H3.
What are the key properties of ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine?
ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine has a molecular weight of 227.44 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-ethyl-6-propyl-1,2,3,7-tetrahydroazepine is sourced from PubChem (CID 153330187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).