2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride

C22H21BrCl3NO2 — CID 17295139

IUPAC2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
SMILESCl.OC(CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C22H20BrCl2NO2.ClH/c23-18-7-9-22(28-14-16-6-8-19(24)11-20(16)25)17(10-18)12-26-13-21(27)15-4-2-1-3-5-15;/h1-11,21,26-27H,12-14H2;1H
InChIKeyXURNPEKVPJBHOK-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.58
Rot. Bonds8

About 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride

2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride (PubChem CID 17295139) has the molecular formula C22H21BrCl3NO2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride.

Molecular Properties

Compound Name2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
PubChem CID17295139
Molecular FormulaC22H21BrCl3NO2
Molecular Weight517.68 g/mol
Exact Mass514.98
IUPAC Name2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
SMILESCl.OC(CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C22H20BrCl2NO2.ClH/c23-18-7-9-22(28-14-16-6-8-19(24)11-20(16)25)17(10-18)12-26-13-21(27)15-4-2-1-3-5-15;/h1-11,21,26-27H,12-14H2;1H
InChIKeyXURNPEKVPJBHOK-UHFFFAOYSA-N
XLogP6.58
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 27155496
2-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride
CID 17055248
(1R)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 27153591
(1R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51993677
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17295145
N'-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 4720637
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine;hydrochloride
CID 17331546
3-[2-[(2,4-dichlorophenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride
CID 6463763
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724122
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
CID 4715702
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-butoxypropan-1-amine;hydrochloride
CID 17207664

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride?
The IUPAC name of 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride (CID 17295139) is 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride.
What is the SMILES notation for 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride?
The canonical SMILES for 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride is Cl.OC(CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride?
The InChIKey is XURNPEKVPJBHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrCl2NO2.ClH/c23-18-7-9-22(28-14-16-6-8-19(24)11-20(16)25)17(10-18)12-26-13-21(27)15-4-2-1-3-5-15;/h1-11,21,26-27H,12-14H2;1H.
What are the key properties of 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride?
2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride has a molecular weight of 517.68 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-1-phenylethanol;hydrochloride is sourced from PubChem (CID 17295139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).