3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid

C13H17Cl2NO2 — CID 82327861

IUPAC3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-2-6-16(7-5-13(17)18)9-10-3-4-11(14)12(15)8-10/h3-4,8H,2,5-7,9H2,1H3,(H,17,18)
InChIKeyPQLKRRYALJMOJM-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.68
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid

3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid (PubChem CID 82327861) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
PubChem CID82327861
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid
SMILESCCCN(CCC(=O)O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-2-6-16(7-5-13(17)18)9-10-3-4-11(14)12(15)8-10/h3-4,8H,2,5-7,9H2,1H3,(H,17,18)
InChIKeyPQLKRRYALJMOJM-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-N-propylpropanamide
CID 142120101
2-[butyl-[(3,4-dichlorophenyl)methyl]amino]ethanol
CID 60689446
N'-[(3,4-dichlorophenyl)methyl]-N,N,N'-triethylethane-1,2-diamine
CID 2058180
3-[[4-fluoro-3-[methyl-[2-(methylamino)ethyl]amino]phenyl]methyl-propylamino]propanoic acid
CID 84753223
3-[(3,4-dichlorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one
CID 120981153
4-[[(3,4-dichlorophenyl)methyl-methylcarbamoyl]amino]butanoic acid
CID 122021758
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
4-[[3-carboxypropyl(propyl)amino]methyl]benzoic acid
CID 59265022
3-[benzyl(propyl)amino]-N-(2,6-dichlorophenyl)propanamide
CID 55482442
3-[(3-chlorophenyl)methyl-(3-methylbutyl)amino]propanoic acid
CID 82327698
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
3-[[6-(5-phenylpentoxy)naphthalen-2-yl]methyl-propylamino]propanoic acid
CID 23121570

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid (CID 82327861) is 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid is CCCN(CCC(=O)O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid?
The InChIKey is PQLKRRYALJMOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-2-6-16(7-5-13(17)18)9-10-3-4-11(14)12(15)8-10/h3-4,8H,2,5-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid?
3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid has a molecular weight of 290.19 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-propylamino]propanoic acid is sourced from PubChem (CID 82327861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).