N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine

C23H21Cl3FNO2 — CID 17209705

IUPACN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H21Cl3FNO2/c1-29-22-11-16(13-28-9-8-17-4-5-18(24)12-20(17)25)10-21(26)23(22)30-14-15-2-6-19(27)7-3-15/h2-7,10-12,28H,8-9,13-14H2,1H3
InChIKeyDEXWGGXZLXLRGW-UHFFFAOYSA-N
MW468.78 g/mol
LogP6.71
Rot. Bonds9

About N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 17209705) has the molecular formula C23H21Cl3FNO2 and a molecular weight of 468.78 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
PubChem CID17209705
Molecular FormulaC23H21Cl3FNO2
Molecular Weight468.78 g/mol
Exact Mass467.06
IUPAC NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESCOc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C23H21Cl3FNO2/c1-29-22-11-16(13-28-9-8-17-4-5-18(24)12-20(17)25)10-21(26)23(22)30-14-15-2-6-19(27)7-3-15/h2-7,10-12,28H,8-9,13-14H2,1H3
InChIKeyDEXWGGXZLXLRGW-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-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209702
2-(2,4-dichlorophenyl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17209623
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207288
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17293099
N-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535931
N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 4718670
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289491
N-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293113
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
N'-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
CID 21233350
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine (CID 17209705) is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine is COc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is DEXWGGXZLXLRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3FNO2/c1-29-22-11-16(13-28-9-8-17-4-5-18(24)12-20(17)25)10-21(26)23(22)30-14-15-2-6-19(27)7-3-15/h2-7,10-12,28H,8-9,13-14H2,1H3.
What are the key properties of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)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-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 17209705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).