3-[(4-aminophenyl)methoxy]azepan-2-one

C13H18N2O2 — CID 43197107

IUPAC3-[(4-aminophenyl)methoxy]azepan-2-one
SMILESNc1ccc(COC2CCCCNC2=O)cc1
InChIInChI=1S/C13H18N2O2/c14-11-6-4-10(5-7-11)9-17-12-3-1-2-8-15-13(12)16/h4-7,12H,1-3,8-9,14H2,(H,15,16)
InChIKeyTZDGLYMEZXLQDI-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.45
Rot. Bonds3

About 3-[(4-aminophenyl)methoxy]azepan-2-one

3-[(4-aminophenyl)methoxy]azepan-2-one (PubChem CID 43197107) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methoxy]azepan-2-one.

Molecular Properties

Compound Name3-[(4-aminophenyl)methoxy]azepan-2-one
PubChem CID43197107
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[(4-aminophenyl)methoxy]azepan-2-one
SMILESNc1ccc(COC2CCCCNC2=O)cc1
InChIInChI=1S/C13H18N2O2/c14-11-6-4-10(5-7-11)9-17-12-3-1-2-8-15-13(12)16/h4-7,12H,1-3,8-9,14H2,(H,15,16)
InChIKeyTZDGLYMEZXLQDI-UHFFFAOYSA-N
XLogP1.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methoxy]azepan-2-one?
The IUPAC name of 3-[(4-aminophenyl)methoxy]azepan-2-one (CID 43197107) is 3-[(4-aminophenyl)methoxy]azepan-2-one.
What is the SMILES notation for 3-[(4-aminophenyl)methoxy]azepan-2-one?
The canonical SMILES for 3-[(4-aminophenyl)methoxy]azepan-2-one is Nc1ccc(COC2CCCCNC2=O)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methoxy]azepan-2-one?
The InChIKey is TZDGLYMEZXLQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-11-6-4-10(5-7-11)9-17-12-3-1-2-8-15-13(12)16/h4-7,12H,1-3,8-9,14H2,(H,15,16).
What are the key properties of 3-[(4-aminophenyl)methoxy]azepan-2-one?
3-[(4-aminophenyl)methoxy]azepan-2-one has a molecular weight of 234.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methoxy]azepan-2-one is sourced from PubChem (CID 43197107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).