3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid

C17H18ClNO2 — CID 82318339

IUPAC3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
SMILESCC(c1ccccc1)N(CCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO2/c1-13(14-6-3-2-4-7-14)19(11-10-17(20)21)16-9-5-8-15(18)12-16/h2-9,12-13H,10-11H2,1H3,(H,20,21)
InChIKeyITPGPZIXEDUWFY-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.38
Rot. Bonds6

About 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid

3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid (PubChem CID 82318339) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
PubChem CID82318339
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid
SMILESCC(c1ccccc1)N(CCC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO2/c1-13(14-6-3-2-4-7-14)19(11-10-17(20)21)16-9-5-8-15(18)12-16/h2-9,12-13H,10-11H2,1H3,(H,20,21)
InChIKeyITPGPZIXEDUWFY-UHFFFAOYSA-N
XLogP4.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-N-[1-(2-chlorophenyl)ethyl]anilino]acetic acid
CID 65057794
2-[3-chloro-N-(3-methylbutan-2-yl)anilino]acetic acid
CID 65058859
(4S)-4-(3-chlorophenyl)-4-phenylbutanoic acid
CID 129383494
(2R)-2-(3-chloro-N-ethylanilino)propanoic acid
CID 124583979
N-(2-chloroethyl)-3-methyl-N-(1-phenylethyl)aniline
CID 22762419
3-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113143785
3-[N-[1-(1-ethylpyrazol-4-yl)ethyl]anilino]propanoic acid
CID 65059755
2-[N-(2-carboxyethyl)-3-fluoroanilino]propanoic acid
CID 82317163
4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]butanoic acid
CID 81372584
(2R)-2-(3-chloro-N-propylanilino)butanoic acid
CID 125045045
2-[3-chloro-N-[1-(5-methylthiophen-2-yl)ethyl]anilino]acetic acid
CID 65057697
3-[(3-chlorophenyl)methyl-(3-methylbutyl)amino]propanoic acid
CID 82327698

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid?
The IUPAC name of 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid (CID 82318339) is 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid?
The canonical SMILES for 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid is CC(c1ccccc1)N(CCC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid?
The InChIKey is ITPGPZIXEDUWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-13(14-6-3-2-4-7-14)19(11-10-17(20)21)16-9-5-8-15(18)12-16/h2-9,12-13H,10-11H2,1H3,(H,20,21).
What are the key properties of 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid?
3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid has a molecular weight of 303.79 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-(1-phenylethyl)anilino]propanoic acid is sourced from PubChem (CID 82318339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).