N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine

C24H24Cl2FNO2 — CID 17208514

IUPACN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H24Cl2FNO2/c1-2-29-23-14-19(15-28-12-11-17-3-7-20(25)8-4-17)13-22(26)24(23)30-16-18-5-9-21(27)10-6-18/h3-10,13-14,28H,2,11-12,15-16H2,1H3
InChIKeyJILLBHNCJAYJIH-UHFFFAOYSA-N
MW448.37 g/mol
LogP6.44
Rot. Bonds10

About N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine

N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 17208514) has the molecular formula C24H24Cl2FNO2 and a molecular weight of 448.37 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
PubChem CID17208514
Molecular FormulaC24H24Cl2FNO2
Molecular Weight448.37 g/mol
Exact Mass447.12
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C24H24Cl2FNO2/c1-2-29-23-14-19(15-28-12-11-17-3-7-20(25)8-4-17)13-22(26)24(23)30-16-18-5-9-21(27)10-6-18/h3-10,13-14,28H,2,11-12,15-16H2,1H3
InChIKeyJILLBHNCJAYJIH-UHFFFAOYSA-N
XLogP6.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.37
LogP ≤ 56.44
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-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethanol
CID 2200261
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 4716543
4-[2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17293037
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718391
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 4720819
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine;hydrochloride
CID 17331251
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208510
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718644

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine (CID 17208514) is N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine is CCOc1cc(CNCCc2ccc(Cl)cc2)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine?
The InChIKey is JILLBHNCJAYJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FNO2/c1-2-29-23-14-19(15-28-12-11-17-3-7-20(25)8-4-17)13-22(26)24(23)30-16-18-5-9-21(27)10-6-18/h3-10,13-14,28H,2,11-12,15-16H2,1H3.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine?
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine has a molecular weight of 448.37 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 17208514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).