4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride

C23H21BrCl3NO4 — CID 17056900

IUPAC4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C23H20BrCl2NO4.ClH/c1-30-21-10-16(12-27-11-14-2-5-17(6-3-14)23(28)29)8-18(24)22(21)31-13-15-4-7-19(25)20(26)9-15;/h2-10,27H,11-13H2,1H3,(H,28,29);1H
InChIKeyZYCOVMGVKSEKLM-UHFFFAOYSA-N
MW561.69 g/mol
LogP6.75
Rot. Bonds9

About 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride

4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride (PubChem CID 17056900) has the molecular formula C23H21BrCl3NO4 and a molecular weight of 561.69 g/mol. Its IUPAC name is 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
PubChem CID17056900
Molecular FormulaC23H21BrCl3NO4
Molecular Weight561.69 g/mol
Exact Mass558.97
IUPAC Name4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
SMILESCOc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C23H20BrCl2NO4.ClH/c1-30-21-10-16(12-27-11-14-2-5-17(6-3-14)23(28)29)8-18(24)22(21)31-13-15-4-7-19(25)20(26)9-15;/h2-10,27H,11-13H2,1H3,(H,28,29);1H
InChIKeyZYCOVMGVKSEKLM-UHFFFAOYSA-N
XLogP6.75
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride with MolForge

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Related Compounds

3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
4-[[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720564
2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 17056835
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine;hydrochloride
CID 17056852
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17209125

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride (CID 17056900) is 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride is COc1cc(CNCc2ccc(C(=O)O)cc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride?
The InChIKey is ZYCOVMGVKSEKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO4.ClH/c1-30-21-10-16(12-27-11-14-2-5-17(6-3-14)23(28)29)8-18(24)22(21)31-13-15-4-7-19(25)20(26)9-15;/h2-10,27H,11-13H2,1H3,(H,28,29);1H.
What are the key properties of 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride?
4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride has a molecular weight of 561.69 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 17056900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).