N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride

C23H23BrCl3NO2 — CID 17289857

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C23H22BrCl2NO2.ClH/c1-28-22-12-17(14-27-10-9-16-5-3-2-4-6-16)11-20(24)23(22)29-15-18-7-8-19(25)13-21(18)26;/h2-8,11-13,27H,9-10,14-15H2,1H3;1H
InChIKeyVRWRUQBWBXMBJZ-UHFFFAOYSA-N
MW531.71 g/mol
LogP7.10
Rot. Bonds9

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride (PubChem CID 17289857) has the molecular formula C23H23BrCl3NO2 and a molecular weight of 531.71 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
PubChem CID17289857
Molecular FormulaC23H23BrCl3NO2
Molecular Weight531.71 g/mol
Exact Mass529.00
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C23H22BrCl2NO2.ClH/c1-28-22-12-17(14-27-10-9-16-5-3-2-4-6-16)11-20(24)23(22)29-15-18-7-8-19(25)13-21(18)26;/h2-8,11-13,27H,9-10,14-15H2,1H3;1H
InChIKeyVRWRUQBWBXMBJZ-UHFFFAOYSA-N
XLogP7.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 57.10
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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209764
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289861
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209702
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylmethanamine;hydrochloride
CID 17288941
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207288
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294716

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride (CID 17289857) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride is COc1cc(CNCCc2ccccc2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is VRWRUQBWBXMBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2NO2.ClH/c1-28-22-12-17(14-27-10-9-16-5-3-2-4-6-16)11-20(24)23(22)29-15-18-7-8-19(25)13-21(18)26;/h2-8,11-13,27H,9-10,14-15H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 531.71 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 17289857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).