2-benzyl-1,3-oxazepane

C12H17NO — CID 67179669

IUPAC2-benzyl-1,3-oxazepane
SMILESc1ccc(CC2NCCCCO2)cc1
InChIInChI=1S/C12H17NO/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-3,6-7,12-13H,4-5,8-10H2
InChIKeyDHPRHGRUWGAHLW-UHFFFAOYSA-N
MW191.27 g/mol
LogP1.96
Rot. Bonds2

About 2-benzyl-1,3-oxazepane

2-benzyl-1,3-oxazepane (PubChem CID 67179669) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-benzyl-1,3-oxazepane.

Molecular Properties

Compound Name2-benzyl-1,3-oxazepane
PubChem CID67179669
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-benzyl-1,3-oxazepane
SMILESc1ccc(CC2NCCCCO2)cc1
InChIInChI=1S/C12H17NO/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-3,6-7,12-13H,4-5,8-10H2
InChIKeyDHPRHGRUWGAHLW-UHFFFAOYSA-N
XLogP1.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,3-oxazepane?
The IUPAC name of 2-benzyl-1,3-oxazepane (CID 67179669) is 2-benzyl-1,3-oxazepane.
What is the SMILES notation for 2-benzyl-1,3-oxazepane?
The canonical SMILES for 2-benzyl-1,3-oxazepane is c1ccc(CC2NCCCCO2)cc1.
What is the InChIKey of 2-benzyl-1,3-oxazepane?
The InChIKey is DHPRHGRUWGAHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-6-11(7-3-1)10-12-13-8-4-5-9-14-12/h1-3,6-7,12-13H,4-5,8-10H2.
What are the key properties of 2-benzyl-1,3-oxazepane?
2-benzyl-1,3-oxazepane has a molecular weight of 191.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,3-oxazepane is sourced from PubChem (CID 67179669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).