3-[3-(4-benzylphenoxy)propylamino]propanoic acid

C19H23NO3 — CID 10425734

IUPAC3-[3-(4-benzylphenoxy)propylamino]propanoic acid
SMILESO=C(O)CCNCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H23NO3/c21-19(22)11-13-20-12-4-14-23-18-9-7-17(8-10-18)15-16-5-2-1-3-6-16/h1-3,5-10,20H,4,11-15H2,(H,21,22)
InChIKeyUYZXABVIHZSXTN-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.11
Rot. Bonds10

About 3-[3-(4-benzylphenoxy)propylamino]propanoic acid

3-[3-(4-benzylphenoxy)propylamino]propanoic acid (PubChem CID 10425734) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[3-(4-benzylphenoxy)propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-benzylphenoxy)propylamino]propanoic acid
PubChem CID10425734
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[3-(4-benzylphenoxy)propylamino]propanoic acid
SMILESO=C(O)CCNCCCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H23NO3/c21-19(22)11-13-20-12-4-14-23-18-9-7-17(8-10-18)15-16-5-2-1-3-6-16/h1-3,5-10,20H,4,11-15H2,(H,21,22)
InChIKeyUYZXABVIHZSXTN-UHFFFAOYSA-N
XLogP3.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.11
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-[4-[4-[(4-fluorophenyl)methyl]phenoxy]butylamino]propanoic acid
CID 18678210
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
3-[[4-(3-phenylmethoxypropoxy)phenyl]methylamino]propanoic acid
CID 66852860
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395
3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121741
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[2-(4-ethoxyphenoxy)ethylamino]propanoic acid
CID 43386866
3-[2-[4-(2-benzylsulfanylethoxy)phenyl]ethylamino]propanoic acid
CID 23121645
3-[2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121186
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylphenoxy)propylamino]propanoic acid?
The IUPAC name of 3-[3-(4-benzylphenoxy)propylamino]propanoic acid (CID 10425734) is 3-[3-(4-benzylphenoxy)propylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-benzylphenoxy)propylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-benzylphenoxy)propylamino]propanoic acid is O=C(O)CCNCCCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 3-[3-(4-benzylphenoxy)propylamino]propanoic acid?
The InChIKey is UYZXABVIHZSXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-19(22)11-13-20-12-4-14-23-18-9-7-17(8-10-18)15-16-5-2-1-3-6-16/h1-3,5-10,20H,4,11-15H2,(H,21,22).
What are the key properties of 3-[3-(4-benzylphenoxy)propylamino]propanoic acid?
3-[3-(4-benzylphenoxy)propylamino]propanoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylphenoxy)propylamino]propanoic acid is sourced from PubChem (CID 10425734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).