N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline

C23H33NO2 — CID 54798833

IUPACN-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
SMILESCCCCCCOc1ccc(NCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C23H33NO2/c1-3-5-7-8-18-26-23-15-11-21(12-16-23)24-19-20-9-13-22(14-10-20)25-17-6-4-2/h9-16,24H,3-8,17-19H2,1-2H3
InChIKeyGPMHXHVSMRGSEF-UHFFFAOYSA-N
MW355.52 g/mol
LogP6.44
Rot. Bonds13

About N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline

N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline (PubChem CID 54798833) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
PubChem CID54798833
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC NameN-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
SMILESCCCCCCOc1ccc(NCc2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C23H33NO2/c1-3-5-7-8-18-26-23-15-11-21(12-16-23)24-19-20-9-13-22(14-10-20)25-17-6-4-2/h9-16,24H,3-8,17-19H2,1-2H3
InChIKeyGPMHXHVSMRGSEF-UHFFFAOYSA-N
XLogP6.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
4-iodo-N-[(4-pentoxyphenyl)methyl]aniline
CID 28975665
4-heptoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54799736
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]methyl]aniline
CID 54799644
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-hexoxyphenyl)methyl]-4-(3-methylbutoxy)aniline
CID 54799307
N-[(4-pentoxyphenyl)methyl]-4-propan-2-yloxyaniline
CID 54799858
N-[(4-pentoxyphenyl)methyl]-4-phenoxyaniline
CID 54796711
4-[(4-heptoxyphenyl)methylamino]benzoic acid
CID 13079687

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline (CID 54798833) is N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline is CCCCCCOc1ccc(NCc2ccc(OCCCC)cc2)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline?
The InChIKey is GPMHXHVSMRGSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-3-5-7-8-18-26-23-15-11-21(12-16-23)24-19-20-9-13-22(14-10-20)25-17-6-4-2/h9-16,24H,3-8,17-19H2,1-2H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline?
N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline has a molecular weight of 355.52 g/mol, XLogP of 6.44, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline is sourced from PubChem (CID 54798833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).