3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid

C26H29NO3 — CID 143684288

IUPAC3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cccc(CCCNCc3ccccc3)c2)cc1
InChIInChI=1S/C26H29NO3/c28-26(29)16-15-21-11-13-24(14-12-21)20-30-25-10-4-8-22(18-25)9-5-17-27-19-23-6-2-1-3-7-23/h1-4,6-8,10-14,18,27H,5,9,15-17,19-20H2,(H,28,29)
InChIKeyTZJABSHNETUZKI-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.01
Rot. Bonds12

About 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid

3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid (PubChem CID 143684288) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
PubChem CID143684288
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(COc2cccc(CCCNCc3ccccc3)c2)cc1
InChIInChI=1S/C26H29NO3/c28-26(29)16-15-21-11-13-24(14-12-21)20-30-25-10-4-8-22(18-25)9-5-17-27-19-23-6-2-1-3-7-23/h1-4,6-8,10-14,18,27H,5,9,15-17,19-20H2,(H,28,29)
InChIKeyTZJABSHNETUZKI-UHFFFAOYSA-N
XLogP5.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 58239597
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
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-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 23121305
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17055075
2-(4-fluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292837
2-(3-methoxyphenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 177381530
N-methyl-N'-[(3-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17295026

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid (CID 143684288) is 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(COc2cccc(CCCNCc3ccccc3)c2)cc1.
What is the InChIKey of 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid?
The InChIKey is TZJABSHNETUZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c28-26(29)16-15-21-11-13-24(14-12-21)20-30-25-10-4-8-22(18-25)9-5-17-27-19-23-6-2-1-3-7-23/h1-4,6-8,10-14,18,27H,5,9,15-17,19-20H2,(H,28,29).
What are the key properties of 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid?
3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 403.52 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 143684288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).