3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid

C21H26ClNO3 — CID 23121519

IUPAC3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCCc2ccccc2Cl)cc1
InChIInChI=1S/C21H26ClNO3/c22-20-8-2-1-6-18(20)7-4-16-26-19-11-9-17(10-12-19)5-3-14-23-15-13-21(24)25/h1-2,6,8-12,23H,3-5,7,13-16H2,(H,24,25)
InChIKeyQEJSDOWEOIZSFT-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.35
Rot. Bonds12

About 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid

3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid (PubChem CID 23121519) has the molecular formula C21H26ClNO3 and a molecular weight of 375.90 g/mol. Its IUPAC name is 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
PubChem CID23121519
Molecular FormulaC21H26ClNO3
Molecular Weight375.90 g/mol
Exact Mass375.16
IUPAC Name3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
SMILESO=C(O)CCNCCCc1ccc(OCCCc2ccccc2Cl)cc1
InChIInChI=1S/C21H26ClNO3/c22-20-8-2-1-6-18(20)7-4-16-26-19-11-9-17(10-12-19)5-3-14-23-15-13-21(24)25/h1-2,6,8-12,23H,3-5,7,13-16H2,(H,24,25)
InChIKeyQEJSDOWEOIZSFT-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'}

Analyze 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
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
N-[3-(2-chlorophenyl)propyl]-4-(3-phenylpropoxy)aniline
CID 54801149
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121193
2-[4-[3-[2-(3-chloro-2-hydroxyphenyl)ethylamino]propyl]phenoxy]acetic acid
CID 69343897
1-chloro-2-(3-phenoxypropyl)benzene
CID 174487660
3-[3-[4-(2-benzylsulfanylethoxy)phenyl]propylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121741
N-(3-chloro-2-methylphenyl)sulfonyl-3-[3-[4-(3-phenylpropoxy)phenyl]propylamino]propanamide
CID 66689364
3-[2-[4-(2-phenoxyethoxy)phenyl]ethylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 68682395

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid?
The IUPAC name of 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid (CID 23121519) is 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid is O=C(O)CCNCCCc1ccc(OCCCc2ccccc2Cl)cc1.
What is the InChIKey of 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid?
The InChIKey is QEJSDOWEOIZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO3/c22-20-8-2-1-6-18(20)7-4-16-26-19-11-9-17(10-12-19)5-3-14-23-15-13-21(24)25/h1-2,6,8-12,23H,3-5,7,13-16H2,(H,24,25).
What are the key properties of 3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid?
3-[3-[4-[3-(2-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-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid is sourced from PubChem (CID 23121519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).