3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid

C16H13ClN2O2 — CID 62945342

IUPAC3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
SMILESN#Cc1ccc(NCC(C(=O)O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClN2O2/c17-15-8-13(7-6-12(15)9-18)19-10-14(16(20)21)11-4-2-1-3-5-11/h1-8,14,19H,10H2,(H,20,21)
InChIKeyQNBUBJAPPQCZPZ-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.49
Rot. Bonds5

About 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid

3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid (PubChem CID 62945342) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
PubChem CID62945342
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
SMILESN#Cc1ccc(NCC(C(=O)O)c2ccccc2)cc1Cl
InChIInChI=1S/C16H13ClN2O2/c17-15-8-13(7-6-12(15)9-18)19-10-14(16(20)21)11-4-2-1-3-5-11/h1-8,14,19H,10H2,(H,20,21)
InChIKeyQNBUBJAPPQCZPZ-UHFFFAOYSA-N
XLogP3.49
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-2-cyanoanilino)-2-phenylpropanoic acid
CID 62878312
2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile
CID 133400367
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
(2R)-2-amino-N-(3-chloro-4-cyanophenyl)-2-phenylacetamide
CID 61149344
3-(3-chloro-4-cyanoanilino)-2,2-dimethylpropanoic acid
CID 79624755
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
3-(3-bromoanilino)-2-phenylpropanoic acid
CID 64567059
2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
CID 56553656
2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
CID 107875945
2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
CID 133297837
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
3-(4-ethylanilino)-2-phenylpropanoic acid
CID 64566244

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid (CID 62945342) is 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid is N#Cc1ccc(NCC(C(=O)O)c2ccccc2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid?
The InChIKey is QNBUBJAPPQCZPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-15-8-13(7-6-12(15)9-18)19-10-14(16(20)21)11-4-2-1-3-5-11/h1-8,14,19H,10H2,(H,20,21).
What are the key properties of 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid?
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid has a molecular weight of 300.75 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid is sourced from PubChem (CID 62945342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).