N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline

C25H29NO2 — CID 54796706

IUPACN-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
SMILESCCCCCCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C25H29NO2/c1-2-3-4-8-19-27-23-15-11-21(12-16-23)20-26-22-13-17-25(18-14-22)28-24-9-6-5-7-10-24/h5-7,9-18,26H,2-4,8,19-20H2,1H3
InChIKeyXOMMVXQEJXUYMG-UHFFFAOYSA-N
MW375.51 g/mol
LogP7.05
Rot. Bonds11

About N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline

N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline (PubChem CID 54796706) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
PubChem CID54796706
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC NameN-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
SMILESCCCCCCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C25H29NO2/c1-2-3-4-8-19-27-23-15-11-21(12-16-23)20-26-22-13-17-25(18-14-22)28-24-9-6-5-7-10-24/h5-7,9-18,26H,2-4,8,19-20H2,1H3
InChIKeyXOMMVXQEJXUYMG-UHFFFAOYSA-N
XLogP7.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
N-[[4-[2,4,4,6,6,8,8-heptakis[4-[(4-heptoxyanilino)methyl]phenyl]-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraen-2-yl]phenyl]methyl]-4-heptoxyaniline
CID 101021664
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687
4-hexoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54798860
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644

Frequently Asked Questions

What is the IUPAC name of N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline?
The IUPAC name of N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline (CID 54796706) is N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline.
What is the SMILES notation for N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline?
The canonical SMILES for N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline is CCCCCCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline?
The InChIKey is XOMMVXQEJXUYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-2-3-4-8-19-27-23-15-11-21(12-16-23)20-26-22-13-17-25(18-14-22)28-24-9-6-5-7-10-24/h5-7,9-18,26H,2-4,8,19-20H2,1H3.
What are the key properties of N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline?
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline has a molecular weight of 375.51 g/mol, XLogP of 7.05, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline is sourced from PubChem (CID 54796706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).