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

C24H26Cl2FNO3 — CID 17293099

IUPACN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1.Cl
InChIInChI=1S/C24H25ClFNO3.ClH/c1-28-21-9-5-17(6-10-21)11-12-27-15-19-13-22(25)24(23(14-19)29-2)30-16-18-3-7-20(26)8-4-18;/h3-10,13-14,27H,11-12,15-16H2,1-2H3;1H
InChIKeyWMLCZGBJOWVTBV-UHFFFAOYSA-N
MW466.38 g/mol
LogP5.83
Rot. Bonds10

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

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17293099) has the molecular formula C24H26Cl2FNO3 and a molecular weight of 466.38 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17293099
Molecular FormulaC24H26Cl2FNO3
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC NameN-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1.Cl
InChIInChI=1S/C24H25ClFNO3.ClH/c1-28-21-9-5-17(6-10-21)11-12-27-15-19-13-22(25)24(23(14-19)29-2)30-16-18-3-7-20(26)8-4-18;/h3-10,13-14,27H,11-12,15-16H2,1-2H3;1H
InChIKeyWMLCZGBJOWVTBV-UHFFFAOYSA-N
XLogP5.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332647
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4718599
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
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-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine dichloride
CID 21233350
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209705
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 17209331
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208514
3-butoxy-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 17207705
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055614
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718935

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (CID 17293099) is N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is COc1ccc(CCNCc2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1.Cl.
What is the InChIKey of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is WMLCZGBJOWVTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO3.ClH/c1-28-21-9-5-17(6-10-21)11-12-27-15-19-13-22(25)24(23(14-19)29-2)30-16-18-3-7-20(26)8-4-18;/h3-10,13-14,27H,11-12,15-16H2,1-2H3;1H.
What are the key properties of N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 466.38 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17293099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).