3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid

C21H26ClNO3 — CID 23121328

IUPAC3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClNO3/c22-19-9-5-18(6-10-19)4-2-16-26-20-11-7-17(8-12-20)3-1-14-23-15-13-21(24)25/h5-12,23H,1-4,13-16H2,(H,24,25)
InChIKeyTYAYARDNLUEQHR-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.35
Rot. Bonds12

About 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid

3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid (PubChem CID 23121328) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
PubChem CID23121328
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H26ClNO3/c22-19-9-5-18(6-10-19)4-2-16-26-20-11-7-17(8-12-20)3-1-14-23-15-13-21(24)25/h5-12,23H,1-4,13-16H2,(H,24,25)
InChIKeyTYAYARDNLUEQHR-UHFFFAOYSA-N
XLogP4.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.35
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-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
4-(4-chlorophenoxy)-N-(2-phenylethyl)butan-1-amine;oxalic acid
CID 2935831
2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121316
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635
3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121741
3-[3-[4-(2-thiophen-2-ylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121691

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid?
The IUPAC name of 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid (CID 23121328) is 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid is O=C(O)CCNCCCc1ccc(OCCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid?
The InChIKey is TYAYARDNLUEQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c22-19-9-5-18(6-10-19)4-2-16-26-20-11-7-17(8-12-20)3-1-14-23-15-13-21(24)25/h5-12,23H,1-4,13-16H2,(H,24,25).
What are the key properties of 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid?
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid has a molecular weight of 375.90 g/mol, XLogP of 4.35, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid is sourced from PubChem (CID 23121328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).