4-[(3-phenoxyphenyl)methylamino]butanoic acid

C17H19NO3 — CID 60782758

IUPAC4-[(3-phenoxyphenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H19NO3/c19-17(20)10-5-11-18-13-14-6-4-9-16(12-14)21-15-7-2-1-3-8-15/h1-4,6-9,12,18H,5,10-11,13H2,(H,19,20)
InChIKeyDDNCNSOFIMPGLY-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.43
Rot. Bonds8

About 4-[(3-phenoxyphenyl)methylamino]butanoic acid

4-[(3-phenoxyphenyl)methylamino]butanoic acid (PubChem CID 60782758) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[(3-phenoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-phenoxyphenyl)methylamino]butanoic acid
PubChem CID60782758
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[(3-phenoxyphenyl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C17H19NO3/c19-17(20)10-5-11-18-13-14-6-4-9-16(12-14)21-15-7-2-1-3-8-15/h1-4,6-9,12,18H,5,10-11,13H2,(H,19,20)
InChIKeyDDNCNSOFIMPGLY-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.43
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

4-[[3-(cyanomethoxy)phenyl]methylamino]butanoic acid
CID 54920383
4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230565
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
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-[(3-phenoxyphenyl)methylamino]propanenitrile
CID 28728151
2-ethylsulfinyl-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 115627050
N-ethyl-2-[(3-phenoxyphenyl)methylamino]acetamide
CID 43398912
3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
CID 143684288
2-ethyl-2-[[(3-phenoxyphenyl)methylamino]methyl]butanoic acid
CID 122129239
4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814

Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 4-[(3-phenoxyphenyl)methylamino]butanoic acid (CID 60782758) is 4-[(3-phenoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-phenoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 4-[(3-phenoxyphenyl)methylamino]butanoic acid is O=C(O)CCCNCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 4-[(3-phenoxyphenyl)methylamino]butanoic acid?
The InChIKey is DDNCNSOFIMPGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-17(20)10-5-11-18-13-14-6-4-9-16(12-14)21-15-7-2-1-3-8-15/h1-4,6-9,12,18H,5,10-11,13H2,(H,19,20).
What are the key properties of 4-[(3-phenoxyphenyl)methylamino]butanoic acid?
4-[(3-phenoxyphenyl)methylamino]butanoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 60782758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).