2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid

C19H20Cl3NO3 — CID 66527646

IUPAC2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C19H20Cl3NO3/c1-11(2)18(19(24)25)23-9-13-7-14(20)5-6-17(13)26-10-12-3-4-15(21)8-16(12)22/h3-8,11,18,23H,9-10H2,1-2H3,(H,24,25)
InChIKeyXBXWGTOCYRMJLI-UHFFFAOYSA-N
MW416.73 g/mol
LogP5.42
Rot. Bonds8

About 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid

2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (PubChem CID 66527646) has the molecular formula C19H20Cl3NO3 and a molecular weight of 416.73 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
PubChem CID66527646
Molecular FormulaC19H20Cl3NO3
Molecular Weight416.73 g/mol
Exact Mass415.05
IUPAC Name2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C19H20Cl3NO3/c1-11(2)18(19(24)25)23-9-13-7-14(20)5-6-17(13)26-10-12-3-4-15(21)8-16(12)22/h3-8,11,18,23H,9-10H2,1-2H3,(H,24,25)
InChIKeyXBXWGTOCYRMJLI-UHFFFAOYSA-N
XLogP5.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291448
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527607
5-chloro-2-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 8707091
3-amino-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 43379751
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine;hydrochloride
CID 17289160
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527653
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 4715547
(1S)-N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 40761543
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 99123787

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid (CID 66527646) is 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is CC(C)C(NCc1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is XBXWGTOCYRMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl3NO3/c1-11(2)18(19(24)25)23-9-13-7-14(20)5-6-17(13)26-10-12-3-4-15(21)8-16(12)22/h3-8,11,18,23H,9-10H2,1-2H3,(H,24,25).
What are the key properties of 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid?
2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 416.73 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66527646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).