5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid

C15H20ClNO3 — CID 20980752

IUPAC5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
SMILESCCCC(C(=O)O)C(C)CC(=O)N(Cl)c1ccccc1
InChIInChI=1S/C15H20ClNO3/c1-3-7-13(15(19)20)11(2)10-14(18)17(16)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H,19,20)
InChIKeyRAFMUCQAIUBTGJ-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.70
Rot. Bonds7

About 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid

5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid (PubChem CID 20980752) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid.

Molecular Properties

Compound Name5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
PubChem CID20980752
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
SMILESCCCC(C(=O)O)C(C)CC(=O)N(Cl)c1ccccc1
InChIInChI=1S/C15H20ClNO3/c1-3-7-13(15(19)20)11(2)10-14(18)17(16)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H,19,20)
InChIKeyRAFMUCQAIUBTGJ-UHFFFAOYSA-N
XLogP3.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-(2-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid
CID 126467976
3-methyl-2-propylpentanoic acid
CID 54305821
2-[4-oxo-4-(2-phenylhydrazinyl)butan-2-yl]hexanoic acid
CID 3152084
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
2-(1-ethoxypropan-2-yl)pentanoic acid
CID 172824174
N,3-dimethyl-N-phenylpentanamide
CID 147359069
(2S)-5-methyl-2-[(2R)-4-oxo-4-(2-phenylhydrazinyl)butan-2-yl]hexanoic acid
CID 7453083
ethane;2-propan-2-ylpentanoic acid
CID 175540570
4-amino-N-butyl-N-phenylpentanamide
CID 64585388
3-(N-[methyl(pentan-2-yl)carbamoyl]anilino)propanoic acid
CID 61203469
2-[(2-bromophenyl)-hydroxymethyl]pentanoic acid
CID 83043357
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806

Frequently Asked Questions

What is the IUPAC name of 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid?
The IUPAC name of 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid (CID 20980752) is 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid.
What is the SMILES notation for 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid?
The canonical SMILES for 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid is CCCC(C(=O)O)C(C)CC(=O)N(Cl)c1ccccc1.
What is the InChIKey of 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid?
The InChIKey is RAFMUCQAIUBTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-3-7-13(15(19)20)11(2)10-14(18)17(16)12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H,19,20).
What are the key properties of 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid?
5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-chloroanilino)-3-methyl-5-oxo-2-propylpentanoic acid is sourced from PubChem (CID 20980752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).