N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride

C17H19BrCl3NO2 — CID 17209764

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Br)c1OC.Cl
InChIInChI=1S/C17H18BrCl2NO2.ClH/c1-22-16-8-11(7-14(18)17(16)23-2)10-21-6-5-12-3-4-13(19)9-15(12)20;/h3-4,7-9,21H,5-6,10H2,1-2H3;1H
InChIKeyAVLJVIFQTNSEKM-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.53
Rot. Bonds7

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride (PubChem CID 17209764) has the molecular formula C17H19BrCl3NO2 and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
PubChem CID17209764
Molecular FormulaC17H19BrCl3NO2
Molecular Weight455.61 g/mol
Exact Mass452.97
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Br)c1OC.Cl
InChIInChI=1S/C17H18BrCl2NO2.ClH/c1-22-16-8-11(7-14(18)17(16)23-2)10-21-6-5-12-3-4-13(19)9-15(12)20;/h3-4,7-9,21H,5-6,10H2,1-2H3;1H
InChIKeyAVLJVIFQTNSEKM-UHFFFAOYSA-N
XLogP5.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 55.53
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]-2-phenylethanamine;hydrochloride
CID 17289857
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209702
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209884
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209705
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
1-(3-bromo-4-methoxyphenyl)-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 55378408
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294716
2-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 2162369

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride (CID 17209764) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride is COc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Br)c1OC.Cl.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride?
The InChIKey is AVLJVIFQTNSEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl2NO2.ClH/c1-22-16-8-11(7-14(18)17(16)23-2)10-21-6-5-12-3-4-13(19)9-15(12)20;/h3-4,7-9,21H,5-6,10H2,1-2H3;1H.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride has a molecular weight of 455.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17209764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).