1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride

C17H19BrCl3NO2 — CID 17290699

IUPAC1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
SMILESCCOc1cc(CNC)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C17H18BrCl2NO2.ClH/c1-3-22-16-7-11(9-21-2)6-14(18)17(16)23-10-12-4-5-13(19)8-15(12)20;/h4-8,21H,3,9-10H2,1-2H3;1H
InChIKeyQXDSYSIJTNHLCT-UHFFFAOYSA-N
MW455.61 g/mol
LogP5.87
Rot. Bonds7

About 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride

1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride (PubChem CID 17290699) has the molecular formula C17H19BrCl3NO2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
PubChem CID17290699
Molecular FormulaC17H19BrCl3NO2
Molecular Weight455.61 g/mol
Exact Mass452.97
IUPAC Name1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride
SMILESCCOc1cc(CNC)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl
InChIInChI=1S/C17H18BrCl2NO2.ClH/c1-3-22-16-7-11(9-21-2)6-14(18)17(16)23-10-12-4-5-13(19)8-15(12)20;/h4-8,21H,3,9-10H2,1-2H3;1H
InChIKeyQXDSYSIJTNHLCT-UHFFFAOYSA-N
XLogP5.87
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 ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
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]cyclooctanamine;hydrochloride
CID 17331547
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclohexanamine
CID 4721362
2-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol
CID 4720644
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 17059345
3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzonitrile
CID 91682193
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209884
[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl-(2-hydroxyethyl)azanium
CID 2200478
1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741724
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride (CID 17290699) is 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride is CCOc1cc(CNC)cc(Br)c1OCc1ccc(Cl)cc1Cl.Cl.
What is the InChIKey of 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride?
The InChIKey is QXDSYSIJTNHLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrCl2NO2.ClH/c1-3-22-16-7-11(9-21-2)6-14(18)17(16)23-10-12-4-5-13(19)8-15(12)20;/h4-8,21H,3,9-10H2,1-2H3;1H.
What are the key properties of 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride?
1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride has a molecular weight of 455.61 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 17290699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).