2-(4-methoxyphenyl)azepane

C13H19NO — CID 3499053

IUPAC2-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2)cc1
InChIInChI=1S/C13H19NO/c1-15-12-8-6-11(7-9-12)13-5-3-2-4-10-14-13/h6-9,13-14H,2-5,10H2,1H3
InChIKeyWWJBDSBGLBEFSH-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.90
Rot. Bonds2

About 2-(4-methoxyphenyl)azepane

2-(4-methoxyphenyl)azepane (PubChem CID 3499053) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)azepane.

Molecular Properties

Compound Name2-(4-methoxyphenyl)azepane
PubChem CID3499053
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-(4-methoxyphenyl)azepane
SMILESCOc1ccc(C2CCCCCN2)cc1
InChIInChI=1S/C13H19NO/c1-15-12-8-6-11(7-9-12)13-5-3-2-4-10-14-13/h6-9,13-14H,2-5,10H2,1H3
InChIKeyWWJBDSBGLBEFSH-UHFFFAOYSA-N
XLogP2.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-methoxyphenyl)azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)azepane?
The IUPAC name of 2-(4-methoxyphenyl)azepane (CID 3499053) is 2-(4-methoxyphenyl)azepane.
What is the SMILES notation for 2-(4-methoxyphenyl)azepane?
The canonical SMILES for 2-(4-methoxyphenyl)azepane is COc1ccc(C2CCCCCN2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)azepane?
The InChIKey is WWJBDSBGLBEFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-15-12-8-6-11(7-9-12)13-5-3-2-4-10-14-13/h6-9,13-14H,2-5,10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)azepane?
2-(4-methoxyphenyl)azepane has a molecular weight of 205.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)azepane is sourced from PubChem (CID 3499053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).