1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone

C19H21NO2 — CID 533688

IUPAC1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone
SMILESCCCCOc1ccc(/C=N/c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H21NO2/c1-3-4-13-22-19-11-5-16(6-12-19)14-20-18-9-7-17(8-10-18)15(2)21/h5-12,14H,3-4,13H2,1-2H3/b20-14+
InChIKeyOCSNPDHAHJRADR-XSFVSMFZSA-N
MW295.38 g/mol
LogP4.82
Rot. Bonds7

About 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone

1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone (PubChem CID 533688) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone
PubChem CID533688
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone
SMILESCCCCOc1ccc(/C=N/c2ccc(C(C)=O)cc2)cc1
InChIInChI=1S/C19H21NO2/c1-3-4-13-22-19-11-5-16(6-12-19)14-20-18-9-7-17(8-10-18)15(2)21/h5-12,14H,3-4,13H2,1-2H3/b20-14+
InChIKeyOCSNPDHAHJRADR-XSFVSMFZSA-N
XLogP4.82
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone (CID 533688) is 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone is CCCCOc1ccc(/C=N/c2ccc(C(C)=O)cc2)cc1.
What is the InChIKey of 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone?
The InChIKey is OCSNPDHAHJRADR-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H21NO2/c1-3-4-13-22-19-11-5-16(6-12-19)14-20-18-9-7-17(8-10-18)15(2)21/h5-12,14H,3-4,13H2,1-2H3/b20-14+.
What are the key properties of 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone?
1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone has a molecular weight of 295.38 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-butoxyphenyl)methylideneamino]phenyl]ethanone is sourced from PubChem (CID 533688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).