3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid

C13H18ClNO3 — CID 19816774

IUPAC3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
SMILESCN(CCCOc1ccc(Cl)cc1)CCC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-15(9-7-13(16)17)8-2-10-18-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyTXEMWMZDESDTBQ-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.52
Rot. Bonds8

About 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid

3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid (PubChem CID 19816774) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
PubChem CID19816774
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
SMILESCN(CCCOc1ccc(Cl)cc1)CCC(=O)O
InChIInChI=1S/C13H18ClNO3/c1-15(9-7-13(16)17)8-2-10-18-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17)
InChIKeyTXEMWMZDESDTBQ-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(4-chlorophenoxy)propyl-methylamino]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-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
methyl 2-[3-(4-chlorophenoxy)propyl-methylamino]acetate
CID 60670349
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
3-[2-(4-chlorophenoxy)ethyl-methylamino]propanamide
CID 39750578
3-[methyl(3-naphthalen-2-yloxypropyl)amino]propanoic acid
CID 82224138
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959
N-(4-chlorophenyl)-2-[methyl(3-phenoxypropyl)amino]acetamide
CID 9040068
3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
CID 122028769
3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
CID 82224188
N-[3-(4-chlorophenoxy)propyl]-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119739919
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid (CID 19816774) is 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid is CN(CCCOc1ccc(Cl)cc1)CCC(=O)O.
What is the InChIKey of 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid?
The InChIKey is TXEMWMZDESDTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-15(9-7-13(16)17)8-2-10-18-12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid?
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid is sourced from PubChem (CID 19816774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).