7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine

C13H21N — CID 68526712

IUPAC7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine
SMILESC1=C(C2=NCCCCC2)CCCCC1
InChIInChI=1S/C13H21N/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13/h8H,1-7,9-11H2
InChIKeyBUHYDABFXSKZHQ-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.89
Rot. Bonds1

About 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine

7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 68526712) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine
PubChem CID68526712
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine
SMILESC1=C(C2=NCCCCC2)CCCCC1
InChIInChI=1S/C13H21N/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13/h8H,1-7,9-11H2
InChIKeyBUHYDABFXSKZHQ-UHFFFAOYSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine (CID 68526712) is 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine is C1=C(C2=NCCCCC2)CCCCC1.
What is the InChIKey of 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is BUHYDABFXSKZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-2-5-9-12(8-4-1)13-10-6-3-7-11-14-13/h8H,1-7,9-11H2.
What are the key properties of 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine?
7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 191.32 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohepten-1-yl)-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 68526712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).