7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine

C12H21N — CID 100994946

IUPAC7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC=CCCCCC1=NCCCCC1
InChIInChI=1S/C12H21N/c1-2-3-4-6-9-12-10-7-5-8-11-13-12/h2H,1,3-11H2
InChIKeyJUAOJMCTBBLFBI-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.75
Rot. Bonds5

About 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine

7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 100994946) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID100994946
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC=CCCCCC1=NCCCCC1
InChIInChI=1S/C12H21N/c1-2-3-4-6-9-12-10-7-5-8-11-13-12/h2H,1,3-11H2
InChIKeyJUAOJMCTBBLFBI-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-Hex-5-enyl-2-nonyl-3,4-dihydro-2H-pyrrole
CID 14106263
2-Hex-5-enyl-5-non-8-enyl-3,4-dihydro-2H-pyrrole
CID 557705
2H-Pyrrole, 5-(5-hexenyl)-3,4-dihydro-2-(8-nonenyl)-
CID 158017
2-(2'-Propenyl)-delta-1-piperideine
CID 157009993
7-prop-2-enyl-3,4,5,6-tetrahydro-2H-azepine
CID 70256777
2-(3-Butenyl)-6-methyl-2,3,4,5-tetrahydropyridine
CID 129798131
7-ethenyl-3,4,5,6-tetrahydro-2H-azepine
CID 134988764
2H-Pyrrole, 5-(5-hexenyl)-3,4-dihydro-
CID 10012094
2H-Pyrrole, 3,4-dihydro-5-(4-pentenyl)-
CID 15105256
2H-Pyrrole, 5-(6-heptenyl)-3,4-dihydro-
CID 15105257
2H-Pyrrole, 3,4-dihydro-5-(8-nonenyl)-
CID 15105258
7-but-3-enyl-3,4,5,6-tetrahydro-2H-azepine
CID 10986427

Frequently Asked Questions

What is the IUPAC name of 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine (CID 100994946) is 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine is C=CCCCCC1=NCCCCC1.
What is the InChIKey of 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is JUAOJMCTBBLFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-4-6-9-12-10-7-5-8-11-13-12/h2H,1,3-11H2.
What are the key properties of 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine?
7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 179.31 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hex-5-enyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 100994946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).