N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride

C20H25BrCl4N2O2 — CID 17295138

IUPACN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESCl.Cl.Clc1ccc(COc2ccc(Br)cc2CNCCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H23BrCl2N2O2.2ClH/c21-17-2-4-20(27-14-15-1-3-18(22)12-19(15)23)16(11-17)13-24-5-6-25-7-9-26-10-8-25;;/h1-4,11-12,24H,5-10,13-14H2;2*1H
InChIKeyIMGBBRGJMIITAY-UHFFFAOYSA-N
MW547.15 g/mol
LogP5.60
Rot. Bonds8

About N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride

N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride (PubChem CID 17295138) has the molecular formula C20H25BrCl4N2O2 and a molecular weight of 547.15 g/mol. Its IUPAC name is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
PubChem CID17295138
Molecular FormulaC20H25BrCl4N2O2
Molecular Weight547.15 g/mol
Exact Mass543.99
IUPAC NameN-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESCl.Cl.Clc1ccc(COc2ccc(Br)cc2CNCCN2CCOCC2)c(Cl)c1
InChIInChI=1S/C20H23BrCl2N2O2.2ClH/c21-17-2-4-20(27-14-15-1-3-18(22)12-19(15)23)16(11-17)13-24-5-6-25-7-9-26-10-8-25;;/h1-4,11-12,24H,5-10,13-14H2;2*1H
InChIKeyIMGBBRGJMIITAY-UHFFFAOYSA-N
XLogP5.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.15
LogP ≤ 55.60
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-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 17289446
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294716
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720637
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145
2-[4-chloro-2-[(2-morpholin-4-ylethylamino)methyl]phenoxy]acetamide
CID 6471305
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207664
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine
CID 17207665
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331546
N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;hydrochloride
CID 11958772
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723049
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
N-[(5-chloro-2-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6457097

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The IUPAC name of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride (CID 17295138) is N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride is Cl.Cl.Clc1ccc(COc2ccc(Br)cc2CNCCN2CCOCC2)c(Cl)c1.
What is the InChIKey of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The InChIKey is IMGBBRGJMIITAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrCl2N2O2.2ClH/c21-17-2-4-20(27-14-15-1-3-18(22)12-19(15)23)16(11-17)13-24-5-6-25-7-9-26-10-8-25;;/h1-4,11-12,24H,5-10,13-14H2;2*1H.
What are the key properties of N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride has a molecular weight of 547.15 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride is sourced from PubChem (CID 17295138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).