N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride

C25H27BrCl3NO2 — CID 17209884

IUPACN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C25H26BrCl2NO2.ClH/c1-3-30-24-13-19(15-29-11-10-20-8-9-21(27)14-23(20)28)12-22(26)25(24)31-16-18-6-4-17(2)5-7-18;/h4-9,12-14,29H,3,10-11,15-16H2,1-2H3;1H
InChIKeyIDIGQPPCUALSHP-UHFFFAOYSA-N
MW559.76 g/mol
LogP7.80
Rot. Bonds10

About N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride (PubChem CID 17209884) has the molecular formula C25H27BrCl3NO2 and a molecular weight of 559.76 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
PubChem CID17209884
Molecular FormulaC25H27BrCl3NO2
Molecular Weight559.76 g/mol
Exact Mass557.03
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C25H26BrCl2NO2.ClH/c1-3-30-24-13-19(15-29-11-10-20-8-9-21(27)14-23(20)28)12-22(26)25(24)31-16-18-6-4-17(2)5-7-18;/h4-9,12-14,29H,3,10-11,15-16H2,1-2H3;1H
InChIKeyIDIGQPPCUALSHP-UHFFFAOYSA-N
XLogP7.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.76
LogP ≤ 57.80
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-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17055364
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
CID 17290699
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 4720642
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[[6-bromo-3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66536256
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 17210645
N'-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215494
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209764

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride (CID 17209884) is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride is CCOc1cc(CNCCc2ccc(Cl)cc2Cl)cc(Br)c1OCc1ccc(C)cc1.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride?
The InChIKey is IDIGQPPCUALSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrCl2NO2.ClH/c1-3-30-24-13-19(15-29-11-10-20-8-9-21(27)14-23(20)28)12-22(26)25(24)31-16-18-6-4-17(2)5-7-18;/h4-9,12-14,29H,3,10-11,15-16H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride has a molecular weight of 559.76 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17209884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).