7-phenyl-3,4,5,6-tetrahydro-2H-azepine

C12H15N — CID 568957

IUPAC7-phenyl-3,4,5,6-tetrahydro-2H-azepine
SMILESc1ccc(C2=NCCCCC2)cc1
InChIInChI=1S/C12H15N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyPGRRLZTVOUMEAO-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.05
Rot. Bonds1

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

7-phenyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 568957) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 7-phenyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name7-phenyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID568957
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name7-phenyl-3,4,5,6-tetrahydro-2H-azepine
SMILESc1ccc(C2=NCCCCC2)cc1
InChIInChI=1S/C12H15N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyPGRRLZTVOUMEAO-UHFFFAOYSA-N
XLogP3.05
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 7-phenyl-3,4,5,6-tetrahydro-2H-azepine (CID 568957) is 7-phenyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 7-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 7-phenyl-3,4,5,6-tetrahydro-2H-azepine is c1ccc(C2=NCCCCC2)cc1.
What is the InChIKey of 7-phenyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is PGRRLZTVOUMEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-3-7-11(8-4-1)12-9-5-2-6-10-13-12/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 7-phenyl-3,4,5,6-tetrahydro-2H-azepine?
7-phenyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 173.26 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 568957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).