ethane;2,3,4,7-tetrahydro-1H-azepine

C8H17N — CID 142833347

IUPACethane;2,3,4,7-tetrahydro-1H-azepine
SMILESC1=CCNCCC1.CC
InChIInChI=1S/C6H11N.C2H6/c1-2-4-6-7-5-3-1;1-2/h1,3,7H,2,4-6H2;1-2H3
InChIKeyOOYLBGRVJYHGDN-UHFFFAOYSA-N
MW127.23 g/mol
LogP1.95
Rot. Bonds

About ethane;2,3,4,7-tetrahydro-1H-azepine

ethane;2,3,4,7-tetrahydro-1H-azepine (PubChem CID 142833347) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is ethane;2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Nameethane;2,3,4,7-tetrahydro-1H-azepine
PubChem CID142833347
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Nameethane;2,3,4,7-tetrahydro-1H-azepine
SMILESC1=CCNCCC1.CC
InChIInChI=1S/C6H11N.C2H6/c1-2-4-6-7-5-3-1;1-2/h1,3,7H,2,4-6H2;1-2H3
InChIKeyOOYLBGRVJYHGDN-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 ethane;2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of ethane;2,3,4,7-tetrahydro-1H-azepine (CID 142833347) is ethane;2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for ethane;2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for ethane;2,3,4,7-tetrahydro-1H-azepine is C1=CCNCCC1.CC.
What is the InChIKey of ethane;2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is OOYLBGRVJYHGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C2H6/c1-2-4-6-7-5-3-1;1-2/h1,3,7H,2,4-6H2;1-2H3.
What are the key properties of ethane;2,3,4,7-tetrahydro-1H-azepine?
ethane;2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 127.23 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 142833347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).