3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid

C20H25NO4 — CID 23121305

IUPAC3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(OCCCOCc2ccccc2)c1
InChIInChI=1S/C20H25NO4/c22-20(23)10-11-21-15-18-8-4-9-19(14-18)25-13-5-12-24-16-17-6-2-1-3-7-17/h1-4,6-9,14,21H,5,10-13,15-16H2,(H,22,23)
InChIKeyXKPYESATXGVXBR-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.24
Rot. Bonds12

About 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid

3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid (PubChem CID 23121305) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
PubChem CID23121305
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1cccc(OCCCOCc2ccccc2)c1
InChIInChI=1S/C20H25NO4/c22-20(23)10-11-21-15-18-8-4-9-19(14-18)25-13-5-12-24-16-17-6-2-1-3-7-17/h1-4,6-9,14,21H,5,10-13,15-16H2,(H,22,23)
InChIKeyXKPYESATXGVXBR-UHFFFAOYSA-N
XLogP3.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860
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-(4-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid
CID 23121480
3-[(3-decoxyphenyl)methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121437
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
CID 143684288
3-[[3-[2-(3-methylphenyl)ethoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121351
(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
CID 87179983
4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
3-[2-(3-decoxyphenyl)ethylamino]propanoic acid
CID 23121759

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid (CID 23121305) is 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid is O=C(O)CCNCc1cccc(OCCCOCc2ccccc2)c1.
What is the InChIKey of 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid?
The InChIKey is XKPYESATXGVXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c22-20(23)10-11-21-15-18-8-4-9-19(14-18)25-13-5-12-24-16-17-6-2-1-3-7-17/h1-4,6-9,14,21H,5,10-13,15-16H2,(H,22,23).
What are the key properties of 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid?
3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.24, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 23121305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).