3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

C21H24F3NO5 — CID 23121351

IUPAC3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CCOc2cccc(CNCCC(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23NO3.C2HF3O2/c1-15-4-2-5-16(12-15)9-11-23-18-7-3-6-17(13-18)14-20-10-8-19(21)22;3-2(4,5)1(6)7/h2-7,12-13,20H,8-11,14H2,1H3,(H,21,22);(H,6,7)
InChIKeyRJODRBSEAKZTFS-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.81
Rot. Bonds9

About 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121351) has the molecular formula C21H24F3NO5 and a molecular weight of 427.42 g/mol. Its IUPAC name is 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121351
Molecular FormulaC21H24F3NO5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC Name3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CCOc2cccc(CNCCC(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23NO3.C2HF3O2/c1-15-4-2-5-16(12-15)9-11-23-18-7-3-6-17(13-18)14-20-10-8-19(21)22;3-2(4,5)1(6)7/h2-7,12-13,20H,8-11,14H2,1H3,(H,21,22);(H,6,7)
InChIKeyRJODRBSEAKZTFS-UHFFFAOYSA-N
XLogP3.81
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[2-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121382
3-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121329
2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
3-[2-[3-(2-naphthalen-2-ylethoxy)phenyl]ethylamino]propanoic acid
CID 23121301
(2,2,2-trifluoroacetyl) 3-[[3-(6-phenylhexoxy)phenyl]methylamino]propanoate
CID 87180182

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121351) is 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(CCOc2cccc(CNCCC(=O)O)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RJODRBSEAKZTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3.C2HF3O2/c1-15-4-2-5-16(12-15)9-11-23-18-7-3-6-17(13-18)14-20-10-8-19(21)22;3-2(4,5)1(6)7/h2-7,12-13,20H,8-11,14H2,1H3,(H,21,22);(H,6,7).
What are the key properties of 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 427.42 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).