3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

C18H26F3NO5 — CID 23121382

IUPAC3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCOc1cccc(CCNCCC(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25NO3.C2HF3O2/c1-2-3-4-12-20-15-7-5-6-14(13-15)8-10-17-11-9-16(18)19;3-2(4,5)1(6)7/h5-7,13,17H,2-4,8-12H2,1H3,(H,18,19);(H,6,7)
InChIKeyVIAYVEMGVCKPEU-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.50
Rot. Bonds11

About 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid

3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 23121382) has the molecular formula C18H26F3NO5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID23121382
Molecular FormulaC18H26F3NO5
Molecular Weight393.40 g/mol
Exact Mass393.18
IUPAC Name3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCOc1cccc(CCNCCC(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25NO3.C2HF3O2/c1-2-3-4-12-20-15-7-5-6-14(13-15)8-10-17-11-9-16(18)19;3-2(4,5)1(6)7/h5-7,13,17H,2-4,8-12H2,1H3,(H,18,19);(H,6,7)
InChIKeyVIAYVEMGVCKPEU-UHFFFAOYSA-N
XLogP3.50
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.50
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-[2-(3-nonoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 66853279
3-[2-(3-hexoxyphenyl)ethylamino]propanoic acid
CID 23121635
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
(2,2,2-trifluoroacetyl) 3-[2-(3-nonoxyphenyl)ethylamino]propanoate
CID 87180101
3-[2-[3-(3-cyclohexylpropoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121329
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-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid (CID 23121382) is 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is CCCCCOc1cccc(CCNCCC(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VIAYVEMGVCKPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3.C2HF3O2/c1-2-3-4-12-20-15-7-5-6-14(13-15)8-10-17-11-9-16(18)19;3-2(4,5)1(6)7/h5-7,13,17H,2-4,8-12H2,1H3,(H,18,19);(H,6,7).
What are the key properties of 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 393.40 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-pentoxyphenyl)ethylamino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23121382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).