2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

C20H23Cl2NO3 — CID 66528389

IUPAC2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C20H23Cl2NO3/c1-13(2)9-19(20(24)25)23-11-14-3-6-16(7-4-14)26-12-15-5-8-17(21)18(22)10-15/h3-8,10,13,19,23H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyIXMADBSVKWHSDK-UHFFFAOYSA-N
MW396.31 g/mol
LogP5.16
Rot. Bonds9

About 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid

2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66528389) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
PubChem CID66528389
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC Name2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C20H23Cl2NO3/c1-13(2)9-19(20(24)25)23-11-14-3-6-16(7-4-14)26-12-15-5-8-17(21)18(22)10-15/h3-8,10,13,19,23H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyIXMADBSVKWHSDK-UHFFFAOYSA-N
XLogP5.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
CID 120511738
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528375
2-[[4-(carboxymethoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 102535707
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
(2S)-2-[(3-chloro-4-ethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 95003424
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439
2-[(3-chloro-4-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 81145122
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527632
methyl (2S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 163934815
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
2-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-4-methylpentanoic acid
CID 122044121

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid (CID 66528389) is 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is CC(C)CC(NCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is IXMADBSVKWHSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c1-13(2)9-19(20(24)25)23-11-14-3-6-16(7-4-14)26-12-15-5-8-17(21)18(22)10-15/h3-8,10,13,19,23H,9,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid?
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 396.31 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66528389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).