4-octoxy-N-phenylaniline

C20H27NO — CID 4127793

IUPAC4-octoxy-N-phenylaniline
SMILESCCCCCCCCOc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H27NO/c1-2-3-4-5-6-10-17-22-20-15-13-19(14-16-20)21-18-11-8-7-9-12-18/h7-9,11-16,21H,2-6,10,17H2,1H3
InChIKeyKCVLQWYAQLRYBF-UHFFFAOYSA-N
MW297.44 g/mol
LogP6.17
Rot. Bonds10

About 4-octoxy-N-phenylaniline

4-octoxy-N-phenylaniline (PubChem CID 4127793) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-octoxy-N-phenylaniline.

Molecular Properties

Compound Name4-octoxy-N-phenylaniline
PubChem CID4127793
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-octoxy-N-phenylaniline
SMILESCCCCCCCCOc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C20H27NO/c1-2-3-4-5-6-10-17-22-20-15-13-19(14-16-20)21-18-11-8-7-9-12-18/h7-9,11-16,21H,2-6,10,17H2,1H3
InChIKeyKCVLQWYAQLRYBF-UHFFFAOYSA-N
XLogP6.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octoxy-N-phenylaniline?
The IUPAC name of 4-octoxy-N-phenylaniline (CID 4127793) is 4-octoxy-N-phenylaniline.
What is the SMILES notation for 4-octoxy-N-phenylaniline?
The canonical SMILES for 4-octoxy-N-phenylaniline is CCCCCCCCOc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 4-octoxy-N-phenylaniline?
The InChIKey is KCVLQWYAQLRYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-2-3-4-5-6-10-17-22-20-15-13-19(14-16-20)21-18-11-8-7-9-12-18/h7-9,11-16,21H,2-6,10,17H2,1H3.
What are the key properties of 4-octoxy-N-phenylaniline?
4-octoxy-N-phenylaniline has a molecular weight of 297.44 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxy-N-phenylaniline is sourced from PubChem (CID 4127793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).