N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine

C23H21Cl3FNO2 — CID 66529536

IUPACN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESCOc1cc(CNCCc2ccc(F)cc2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl3FNO2/c1-29-22-10-17(13-28-9-8-15-2-6-19(27)7-3-15)21(26)12-23(22)30-14-16-4-5-18(24)11-20(16)25/h2-7,10-12,28H,8-9,13-14H2,1H3
InChIKeyNCZMYTNYBLFLAD-UHFFFAOYSA-N
MW468.78 g/mol
LogP6.71
Rot. Bonds9

About N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 66529536) has the molecular formula C23H21Cl3FNO2 and a molecular weight of 468.78 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID66529536
Molecular FormulaC23H21Cl3FNO2
Molecular Weight468.78 g/mol
Exact Mass467.06
IUPAC NameN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
SMILESCOc1cc(CNCCc2ccc(F)cc2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl3FNO2/c1-29-22-10-17(13-28-9-8-15-2-6-19(27)7-3-15)21(26)12-23(22)30-14-16-4-5-18(24)11-20(16)25/h2-7,10-12,28H,8-9,13-14H2,1H3
InChIKeyNCZMYTNYBLFLAD-UHFFFAOYSA-N
XLogP6.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 56.71
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-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534186
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66529468
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66529661
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66529963
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66530045
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66529590
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292530
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66531220
N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716351

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine (CID 66529536) is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine is COc1cc(CNCCc2ccc(F)cc2)c(Cl)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is NCZMYTNYBLFLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3FNO2/c1-29-22-10-17(13-28-9-8-15-2-6-19(27)7-3-15)21(26)12-23(22)30-14-16-4-5-18(24)11-20(16)25/h2-7,10-12,28H,8-9,13-14H2,1H3.
What are the key properties of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine?
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 468.78 g/mol, XLogP of 6.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 66529536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).