4-phenylmethoxyaniline

C13H13NO — CID 22860

IUPAC4-phenylmethoxyaniline
SMILESNc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C13H13NO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2
InChIKeyFIIDVVUUWRJXLF-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.85
Rot. Bonds3

About 4-phenylmethoxyaniline

4-phenylmethoxyaniline (PubChem CID 22860) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-phenylmethoxyaniline.

Molecular Properties

Compound Name4-phenylmethoxyaniline
PubChem CID22860
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-phenylmethoxyaniline
SMILESNc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C13H13NO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2
InChIKeyFIIDVVUUWRJXLF-UHFFFAOYSA-N
XLogP2.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-phenylmethoxyaniline?
The IUPAC name of 4-phenylmethoxyaniline (CID 22860) is 4-phenylmethoxyaniline.
What is the SMILES notation for 4-phenylmethoxyaniline?
The canonical SMILES for 4-phenylmethoxyaniline is Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-phenylmethoxyaniline?
The InChIKey is FIIDVVUUWRJXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10,14H2.
What are the key properties of 4-phenylmethoxyaniline?
4-phenylmethoxyaniline has a molecular weight of 199.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxyaniline is sourced from PubChem (CID 22860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).