1-[(2-prop-2-enoxyphenyl)methyl]azepane

C16H23NO — CID 2845805

IUPAC1-[(2-prop-2-enoxyphenyl)methyl]azepane
SMILESC=CCOc1ccccc1CN1CCCCCC1
InChIInChI=1S/C16H23NO/c1-2-13-18-16-10-6-5-9-15(16)14-17-11-7-3-4-8-12-17/h2,5-6,9-10H,1,3-4,7-8,11-14H2
InChIKeyGSGIRZULBJBGNW-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.63
Rot. Bonds5

About 1-[(2-prop-2-enoxyphenyl)methyl]azepane

1-[(2-prop-2-enoxyphenyl)methyl]azepane (PubChem CID 2845805) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[(2-prop-2-enoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(2-prop-2-enoxyphenyl)methyl]azepane
PubChem CID2845805
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name1-[(2-prop-2-enoxyphenyl)methyl]azepane
SMILESC=CCOc1ccccc1CN1CCCCCC1
InChIInChI=1S/C16H23NO/c1-2-13-18-16-10-6-5-9-15(16)14-17-11-7-3-4-8-12-17/h2,5-6,9-10H,1,3-4,7-8,11-14H2
InChIKeyGSGIRZULBJBGNW-UHFFFAOYSA-N
XLogP3.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(2-prop-2-enoxyphenyl)methyl]azepane?
The IUPAC name of 1-[(2-prop-2-enoxyphenyl)methyl]azepane (CID 2845805) is 1-[(2-prop-2-enoxyphenyl)methyl]azepane.
What is the SMILES notation for 1-[(2-prop-2-enoxyphenyl)methyl]azepane?
The canonical SMILES for 1-[(2-prop-2-enoxyphenyl)methyl]azepane is C=CCOc1ccccc1CN1CCCCCC1.
What is the InChIKey of 1-[(2-prop-2-enoxyphenyl)methyl]azepane?
The InChIKey is GSGIRZULBJBGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-13-18-16-10-6-5-9-15(16)14-17-11-7-3-4-8-12-17/h2,5-6,9-10H,1,3-4,7-8,11-14H2.
What are the key properties of 1-[(2-prop-2-enoxyphenyl)methyl]azepane?
1-[(2-prop-2-enoxyphenyl)methyl]azepane has a molecular weight of 245.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-prop-2-enoxyphenyl)methyl]azepane is sourced from PubChem (CID 2845805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).