N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine

C24H25ClFNO2 — CID 4718391

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClFNO2/c1-2-28-24-15-20(16-27-14-13-18-5-10-22(26)11-6-18)7-12-23(24)29-17-19-3-8-21(25)9-4-19/h3-12,15,27H,2,13-14,16-17H2,1H3
InChIKeyOSFURVFARSBYFU-UHFFFAOYSA-N
MW413.92 g/mol
LogP5.79
Rot. Bonds10

About N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine

N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 4718391) has the molecular formula C24H25ClFNO2 and a molecular weight of 413.92 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID4718391
Molecular FormulaC24H25ClFNO2
Molecular Weight413.92 g/mol
Exact Mass413.16
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClFNO2/c1-2-28-24-15-20(16-27-14-13-18-5-10-22(26)11-6-18)7-12-23(24)29-17-19-3-8-21(25)9-4-19/h3-12,15,27H,2,13-14,16-17H2,1H3
InChIKeyOSFURVFARSBYFU-UHFFFAOYSA-N
XLogP5.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 55.79
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-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718394
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
2-(4-chlorophenyl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208457
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294947
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720435

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine (CID 4718391) is N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine is CCOc1cc(CNCCc2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is OSFURVFARSBYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO2/c1-2-28-24-15-20(16-27-14-13-18-5-10-22(26)11-6-18)7-12-23(24)29-17-19-3-8-21(25)9-4-19/h3-12,15,27H,2,13-14,16-17H2,1H3.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine?
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 413.92 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 4718391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).