N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride

C21H27BrCl4N2O3 — CID 17294716

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESCOc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C21H25BrCl2N2O3.2ClH/c1-27-20-11-15(13-25-4-5-26-6-8-28-9-7-26)10-18(22)21(20)29-14-16-2-3-17(23)12-19(16)24;;/h2-3,10-12,25H,4-9,13-14H2,1H3;2*1H
InChIKeyPULMJBVSYRXMOT-UHFFFAOYSA-N
MW577.17 g/mol
LogP5.61
Rot. Bonds9

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride (PubChem CID 17294716) has the molecular formula C21H27BrCl4N2O3 and a molecular weight of 577.17 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
PubChem CID17294716
Molecular FormulaC21H27BrCl4N2O3
Molecular Weight577.17 g/mol
Exact Mass574.00
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
SMILESCOc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.Cl
InChIInChI=1S/C21H25BrCl2N2O3.2ClH/c1-27-20-11-15(13-25-4-5-26-6-8-28-9-7-26)10-18(22)21(20)29-14-16-2-3-17(23)12-19(16)24;;/h2-3,10-12,25H,4-9,13-14H2,1H3;2*1H
InChIKeyPULMJBVSYRXMOT-UHFFFAOYSA-N
XLogP5.61
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211926
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4722106
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17295138
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]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209702
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17159778
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209764
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride (CID 17294716) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride is COc1cc(CNCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
The InChIKey is PULMJBVSYRXMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrCl2N2O3.2ClH/c1-27-20-11-15(13-25-4-5-26-6-8-28-9-7-26)10-18(22)21(20)29-14-16-2-3-17(23)12-19(16)24;;/h2-3,10-12,25H,4-9,13-14H2,1H3;2*1H.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride has a molecular weight of 577.17 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride is sourced from PubChem (CID 17294716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).