4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline

C24H27FN2O2 — CID 132991407

IUPAC4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
SMILESCCOc1ccc(NCc2ccc(CNc3ccc(OCC)cc3)c(F)c2)cc1
InChIInChI=1S/C24H27FN2O2/c1-3-28-22-11-7-20(8-12-22)26-16-18-5-6-19(24(25)15-18)17-27-21-9-13-23(14-10-21)29-4-2/h5-15,26-27H,3-4,16-17H2,1-2H3
InChIKeyWBHSFKCJKLWONR-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.85
Rot. Bonds10

About 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline

4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline (PubChem CID 132991407) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline.

Molecular Properties

Compound Name4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
PubChem CID132991407
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline
SMILESCCOc1ccc(NCc2ccc(CNc3ccc(OCC)cc3)c(F)c2)cc1
InChIInChI=1S/C24H27FN2O2/c1-3-28-22-11-7-20(8-12-22)26-16-18-5-6-19(24(25)15-18)17-27-21-9-13-23(14-10-21)29-4-2/h5-15,26-27H,3-4,16-17H2,1-2H3
InChIKeyWBHSFKCJKLWONR-UHFFFAOYSA-N
XLogP5.85
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-4-ethoxyaniline
CID 114841290
N-[(3-fluoro-4-methylphenyl)methyl]-4-propoxyaniline
CID 63645716
4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
3-N-[(2,4-difluorophenyl)methyl]-5-ethoxybenzene-1,3-diamine
CID 80739312
4-ethoxy-N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 126125748
N-[(2-chloro-3-fluorophenyl)methyl]-4-ethoxyaniline
CID 112651757
1-(4-ethoxy-2-fluorophenyl)-N-methylmethanamine
CID 84659103
4-ethoxy-N-[(2-ethylphenyl)methyl]aniline
CID 62391033
N-[(3-fluoro-4-methylphenyl)methyl]-4-methoxyaniline
CID 55245180
4-[(4-ethylanilino)methyl]-3-fluorobenzonitrile
CID 28583209
4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 43229242
4-[(4-ethoxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107037464

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline?
The IUPAC name of 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline (CID 132991407) is 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline.
What is the SMILES notation for 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline?
The canonical SMILES for 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline is CCOc1ccc(NCc2ccc(CNc3ccc(OCC)cc3)c(F)c2)cc1.
What is the InChIKey of 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline?
The InChIKey is WBHSFKCJKLWONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-3-28-22-11-7-20(8-12-22)26-16-18-5-6-19(24(25)15-18)17-27-21-9-13-23(14-10-21)29-4-2/h5-15,26-27H,3-4,16-17H2,1-2H3.
What are the key properties of 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline?
4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline has a molecular weight of 394.49 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[4-[(4-ethoxyanilino)methyl]-3-fluorophenyl]methyl]aniline is sourced from PubChem (CID 132991407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).