1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone

C14H19NO3 — CID 104613309

IUPAC1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OCC2CCOCC2)ccc1N
InChIInChI=1S/C14H19NO3/c1-10(16)13-8-12(2-3-14(13)15)18-9-11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,15H2,1H3
InChIKeyYGGUJYJBLXUGSI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.28
Rot. Bonds4

About 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone

1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone (PubChem CID 104613309) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone
PubChem CID104613309
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OCC2CCOCC2)ccc1N
InChIInChI=1S/C14H19NO3/c1-10(16)13-8-12(2-3-14(13)15)18-9-11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,15H2,1H3
InChIKeyYGGUJYJBLXUGSI-UHFFFAOYSA-N
XLogP2.28
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone (CID 104613309) is 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone is CC(=O)c1cc(OCC2CCOCC2)ccc1N.
What is the InChIKey of 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone?
The InChIKey is YGGUJYJBLXUGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(16)13-8-12(2-3-14(13)15)18-9-11-4-6-17-7-5-11/h2-3,8,11H,4-7,9,15H2,1H3.
What are the key properties of 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone?
1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone has a molecular weight of 249.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(oxan-4-ylmethoxy)phenyl]ethanone is sourced from PubChem (CID 104613309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).