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

C23H23BrCl3NO2 — CID 17208406

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C23H22BrCl2NO2.ClH/c1-28-22-13-18(14-27-11-10-16-2-6-19(25)7-3-16)12-21(24)23(22)29-15-17-4-8-20(26)9-5-17;/h2-9,12-13,27H,10-11,14-15H2,1H3;1H
InChIKeySREBBBIIVPXVBW-UHFFFAOYSA-N
MW531.71 g/mol
LogP7.10
Rot. Bonds9

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

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride (PubChem CID 17208406) has the molecular formula C23H23BrCl3NO2 and a molecular weight of 531.71 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
PubChem CID17208406
Molecular FormulaC23H23BrCl3NO2
Molecular Weight531.71 g/mol
Exact Mass529.00
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
SMILESCOc1cc(CNCCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1.Cl
InChIInChI=1S/C23H22BrCl2NO2.ClH/c1-28-22-13-18(14-27-11-10-16-2-6-19(25)7-3-16)12-21(24)23(22)29-15-17-4-8-20(26)9-5-17;/h2-9,12-13,27H,10-11,14-15H2,1H3;1H
InChIKeySREBBBIIVPXVBW-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-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294695
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292613
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210017
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17292601
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292612
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208829
2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 17155162
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4718599
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]aniline
CID 5093368

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride (CID 17208406) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride is COc1cc(CNCCc2ccc(Cl)cc2)cc(Br)c1OCc1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride?
The InChIKey is SREBBBIIVPXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrCl2NO2.ClH/c1-28-22-13-18(14-27-11-10-16-2-6-19(25)7-3-16)12-21(24)23(22)29-15-17-4-8-20(26)9-5-17;/h2-9,12-13,27H,10-11,14-15H2,1H3;1H.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;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-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17208406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).