2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid

C21H24BrCl2NO4 — CID 66527153

IUPAC2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24BrCl2NO4/c1-12(2)6-18(21(26)27)25-10-13-7-16(22)20(19(8-13)28-3)29-11-14-4-5-15(23)9-17(14)24/h4-5,7-9,12,18,25H,6,10-11H2,1-3H3,(H,26,27)
InChIKeyDJQYLSGRXQNBRZ-UHFFFAOYSA-N
MW505.24 g/mol
LogP5.93
Rot. Bonds10

About 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid

2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66527153) has the molecular formula C21H24BrCl2NO4 and a molecular weight of 505.24 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
PubChem CID66527153
Molecular FormulaC21H24BrCl2NO4
Molecular Weight505.24 g/mol
Exact Mass503.03
IUPAC Name2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24BrCl2NO4/c1-12(2)6-18(21(26)27)25-10-13-7-16(22)20(19(8-13)28-3)29-11-14-4-5-15(23)9-17(14)24/h4-5,7-9,12,18,25H,6,10-11H2,1-3H3,(H,26,27)
InChIKeyDJQYLSGRXQNBRZ-UHFFFAOYSA-N
XLogP5.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.24
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid 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

2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
4-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenol
CID 2200346
1-(1-adamantyl)-N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 4722537
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
(2S)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124001
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]cyclopentanamine
CID 4715582
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid (CID 66527153) is 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid is COc1cc(CNC(CC(C)C)C(=O)O)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is DJQYLSGRXQNBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrCl2NO4/c1-12(2)6-18(21(26)27)25-10-13-7-16(22)20(19(8-13)28-3)29-11-14-4-5-15(23)9-17(14)24/h4-5,7-9,12,18,25H,6,10-11H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid?
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 505.24 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66527153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).