3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid

C20H25NO4 — CID 66852860

IUPAC3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C20H25NO4/c22-20(23)11-12-21-15-17-7-9-19(10-8-17)25-14-4-13-24-16-18-5-2-1-3-6-18/h1-3,5-10,21H,4,11-16H2,(H,22,23)
InChIKeyULHDYMYIVGYVGU-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.24
Rot. Bonds12

About 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid

3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid (PubChem CID 66852860) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
PubChem CID66852860
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
SMILESO=C(O)CCNCc1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C20H25NO4/c22-20(23)11-12-21-15-17-7-9-19(10-8-17)25-14-4-13-24-16-18-5-2-1-3-6-18/h1-3,5-10,21H,4,11-16H2,(H,22,23)
InChIKeyULHDYMYIVGYVGU-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-[[3-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
(2,2,2-trifluoroacetyl) 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoate
CID 87179983
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[[4-(3,3-dimethylbutoxy)phenyl]methylamino]propanoic acid
CID 66853305
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
1-[4-(3-phenylmethoxypropoxy)phenyl]ethanone
CID 21110216
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid (CID 66852860) is 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid is O=C(O)CCNCc1ccc(OCCCOCc2ccccc2)cc1.
What is the InChIKey of 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid?
The InChIKey is ULHDYMYIVGYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c22-20(23)11-12-21-15-17-7-9-19(10-8-17)25-14-4-13-24-16-18-5-2-1-3-6-18/h1-3,5-10,21H,4,11-16H2,(H,22,23).
What are the key properties of 3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid?
3-[[4-(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-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66852860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).