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

C24H25ClFNO3 — CID 4719716

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)cc1
InChIInChI=1S/C24H25ClFNO3/c1-28-21-8-3-17(4-9-21)11-12-27-15-18-5-10-23(24(13-18)29-2)30-16-19-6-7-20(26)14-22(19)25/h3-10,13-14,27H,11-12,15-16H2,1-2H3
InChIKeyFTPZMODJUUQTTK-UHFFFAOYSA-N
MW429.92 g/mol
LogP5.41
Rot. Bonds10

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

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine (PubChem CID 4719716) has the molecular formula C24H25ClFNO3 and a molecular weight of 429.92 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
PubChem CID4719716
Molecular FormulaC24H25ClFNO3
Molecular Weight429.92 g/mol
Exact Mass429.15
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)cc1
InChIInChI=1S/C24H25ClFNO3/c1-28-21-8-3-17(4-9-21)11-12-27-15-18-5-10-23(24(13-18)29-2)30-16-19-6-7-20(26)14-22(19)25/h3-10,13-14,27H,11-12,15-16H2,1-2H3
InChIKeyFTPZMODJUUQTTK-UHFFFAOYSA-N
XLogP5.41
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
LogP ≤ 55.41
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-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 4719461
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17293721
2-[2-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294318
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine
CID 4719476
(2R)-1-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 51435290
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294024
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 4718408
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66529536
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211311
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17294375

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine (CID 4719716) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine is COc1ccc(CCNCc2ccc(OCc3ccc(F)cc3Cl)c(OC)c2)cc1.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine?
The InChIKey is FTPZMODJUUQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFNO3/c1-28-21-8-3-17(4-9-21)11-12-27-15-18-5-10-23(24(13-18)29-2)30-16-19-6-7-20(26)14-22(19)25/h3-10,13-14,27H,11-12,15-16H2,1-2H3.
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine?
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine has a molecular weight of 429.92 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine is sourced from PubChem (CID 4719716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).