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

C20H23Cl2NO3 — CID 120511738

IUPAC(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C20H23Cl2NO3/c1-2-3-4-19(20(24)25)23-12-14-5-8-16(9-6-14)26-13-15-7-10-17(21)18(22)11-15/h5-11,19,23H,2-4,12-13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyVHNLRRKLIFPMHG-IBGZPJMESA-N
MW396.31 g/mol
LogP5.31
Rot. Bonds10

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

(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid (PubChem CID 120511738) has the molecular formula C20H23Cl2NO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
PubChem CID120511738
Molecular FormulaC20H23Cl2NO3
Molecular Weight396.31 g/mol
Exact Mass395.11
IUPAC Name(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid
SMILESCCCC[C@H](NCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C20H23Cl2NO3/c1-2-3-4-19(20(24)25)23-12-14-5-8-16(9-6-14)26-13-15-7-10-17(21)18(22)11-15/h5-11,19,23H,2-4,12-13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyVHNLRRKLIFPMHG-IBGZPJMESA-N
XLogP5.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.31
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid with MolForge

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Related Compounds

2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
2-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528242
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[1-(3,4-dichlorophenoxy)propan-2-ylamino]hexanoic acid
CID 122044613
(2R)-2-[(4-butoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120511483
2-[(4-chlorophenyl)methylamino]pentanoic acid
CID 43631664
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
(2R)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]pentanoic acid
CID 107562883
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-(benzylamino)nonanoic acid
CID 54889620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid?
The IUPAC name of (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid (CID 120511738) is (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid is CCCC[C@H](NCc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid?
The InChIKey is VHNLRRKLIFPMHG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23Cl2NO3/c1-2-3-4-19(20(24)25)23-12-14-5-8-16(9-6-14)26-13-15-7-10-17(21)18(22)11-15/h5-11,19,23H,2-4,12-13H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid?
(2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid has a molecular weight of 396.31 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]hexanoic acid is sourced from PubChem (CID 120511738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).