2-benzyl-7-methoxy-3,4-dihydro-2H-azepine

C14H17NO — CID 18800785

IUPAC2-benzyl-7-methoxy-3,4-dihydro-2H-azepine
SMILESCOC1=NC(Cc2ccccc2)CCC=C1
InChIInChI=1S/C14H17NO/c1-16-14-10-6-5-9-13(15-14)11-12-7-3-2-4-8-12/h2-4,6-8,10,13H,5,9,11H2,1H3
InChIKeyGLKKYIIZIFKRRN-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.99
Rot. Bonds2

About 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine

2-benzyl-7-methoxy-3,4-dihydro-2H-azepine (PubChem CID 18800785) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name2-benzyl-7-methoxy-3,4-dihydro-2H-azepine
PubChem CID18800785
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name2-benzyl-7-methoxy-3,4-dihydro-2H-azepine
SMILESCOC1=NC(Cc2ccccc2)CCC=C1
InChIInChI=1S/C14H17NO/c1-16-14-10-6-5-9-13(15-14)11-12-7-3-2-4-8-12/h2-4,6-8,10,13H,5,9,11H2,1H3
InChIKeyGLKKYIIZIFKRRN-UHFFFAOYSA-N
XLogP2.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine?
The IUPAC name of 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine (CID 18800785) is 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine.
What is the SMILES notation for 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine?
The canonical SMILES for 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine is COC1=NC(Cc2ccccc2)CCC=C1.
What is the InChIKey of 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine?
The InChIKey is GLKKYIIZIFKRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-16-14-10-6-5-9-13(15-14)11-12-7-3-2-4-8-12/h2-4,6-8,10,13H,5,9,11H2,1H3.
What are the key properties of 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine?
2-benzyl-7-methoxy-3,4-dihydro-2H-azepine has a molecular weight of 215.30 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-methoxy-3,4-dihydro-2H-azepine is sourced from PubChem (CID 18800785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).