1-[(3,4-dimethoxyphenyl)methyl]azepane

C15H23NO2 — CID 751003

IUPAC1-[(3,4-dimethoxyphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2)cc1OC
InChIInChI=1S/C15H23NO2/c1-17-14-8-7-13(11-15(14)18-2)12-16-9-5-3-4-6-10-16/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeySBPFXTISSNUGQT-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.08
Rot. Bonds4

About 1-[(3,4-dimethoxyphenyl)methyl]azepane

1-[(3,4-dimethoxyphenyl)methyl]azepane (PubChem CID 751003) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]azepane
PubChem CID751003
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2)cc1OC
InChIInChI=1S/C15H23NO2/c1-17-14-8-7-13(11-15(14)18-2)12-16-9-5-3-4-6-10-16/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeySBPFXTISSNUGQT-UHFFFAOYSA-N
XLogP3.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]azepane?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]azepane (CID 751003) is 1-[(3,4-dimethoxyphenyl)methyl]azepane.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]azepane?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]azepane is COc1ccc(CN2CCCCCC2)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]azepane?
The InChIKey is SBPFXTISSNUGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-17-14-8-7-13(11-15(14)18-2)12-16-9-5-3-4-6-10-16/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]azepane?
1-[(3,4-dimethoxyphenyl)methyl]azepane has a molecular weight of 249.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]azepane is sourced from PubChem (CID 751003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).