3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid

C16H16ClNO2 — CID 64566430

IUPAC3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid
SMILESCc1ccc(Cl)cc1NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H16ClNO2/c1-11-7-8-13(17)9-15(11)18-10-14(16(19)20)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3,(H,19,20)
InChIKeyIIYQDMAMHRGEEU-UHFFFAOYSA-N
MW289.76 g/mol
LogP3.93
Rot. Bonds5

About 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid

3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid (PubChem CID 64566430) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid
PubChem CID64566430
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid
SMILESCc1ccc(Cl)cc1NCC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H16ClNO2/c1-11-7-8-13(17)9-15(11)18-10-14(16(19)20)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3,(H,19,20)
InChIKeyIIYQDMAMHRGEEU-UHFFFAOYSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-2-methylanilino)-1-phenylethanol
CID 60721635
5-chloro-2-methyl-N-(2-phenylpropyl)aniline
CID 43103911
3-(4-chloro-2-cyanoanilino)-2-phenylpropanoic acid
CID 62878312
methyl 3-(5-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64566464
3-(5-chloro-2-methylanilino)-N-(1-phenylethyl)propanamide
CID 109020148
methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate
CID 64567093
methyl 3-(4-chloro-2-fluoroanilino)-2-phenylpropanoate
CID 64561132
3-(2-ethylanilino)-2-phenylpropanoic acid
CID 64566858
N-(5-chloro-2-methylphenyl)-3-phenylbutanamide
CID 2915392
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-phenylpropanoic acid
CID 62876566
3-[4-[4-[(2-carboxy-2-phenylethyl)amino]-3-methoxyphenyl]-2-methoxyanilino]-2-phenylpropanoic acid
CID 67981852
2-amino-4-(5-chloro-2-methylanilino)-4-oxobutanoic acid
CID 3373131

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid?
The IUPAC name of 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid (CID 64566430) is 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid is Cc1ccc(Cl)cc1NCC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid?
The InChIKey is IIYQDMAMHRGEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2/c1-11-7-8-13(17)9-15(11)18-10-14(16(19)20)12-5-3-2-4-6-12/h2-9,14,18H,10H2,1H3,(H,19,20).
What are the key properties of 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid?
3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid has a molecular weight of 289.76 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylanilino)-2-phenylpropanoic acid is sourced from PubChem (CID 64566430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).