2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid

C13H18ClNO2 — CID 106987514

IUPAC2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid
SMILESCCC(CC)C(C(=O)O)c1cccc(Cl)c1N
InChIInChI=1S/C13H18ClNO2/c1-3-8(4-2)11(13(16)17)9-6-5-7-10(14)12(9)15/h5-8,11H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyVSFHERLLDILSAU-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.53
Rot. Bonds5

About 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid

2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid (PubChem CID 106987514) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid
PubChem CID106987514
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid
SMILESCCC(CC)C(C(=O)O)c1cccc(Cl)c1N
InChIInChI=1S/C13H18ClNO2/c1-3-8(4-2)11(13(16)17)9-6-5-7-10(14)12(9)15/h5-8,11H,3-4,15H2,1-2H3,(H,16,17)
InChIKeyVSFHERLLDILSAU-UHFFFAOYSA-N
XLogP3.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-amino-3-chlorophenyl)butanoate
CID 106988100
(3R)-3-amino-3-(2-amino-3-chlorophenyl)propanoic acid
CID 130609315
2-(2-amino-3-chlorophenyl)-5,5-dimethylhexanoic acid
CID 106987495
2-(2-amino-3-chlorophenyl)-3-cyclohexylpropanoic acid
CID 106987780
2-(2-amino-5-methylphenyl)-3-ethylpentanoic acid
CID 106987520
4-(2-amino-3-chlorophenyl)-4-hydroxybutanoic acid
CID 105487348
(2R)-3-ethyl-2-phenylpentanoic acid
CID 124511908
2-chloro-6-propan-2-ylaniline
CID 18981698
(2S)-2-amino-2-(3-chloro-2-ethylphenyl)acetic acid
CID 130641092
1-(2-amino-3-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 105467275
(2S,3R)-2-(2-chlorophenyl)-3-hydroxybutanoic acid
CID 156875772
(1R)-1-amino-1-(2-amino-3-chlorophenyl)propan-2-ol
CID 130643010

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid?
The IUPAC name of 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid (CID 106987514) is 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid.
What is the SMILES notation for 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid?
The canonical SMILES for 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid is CCC(CC)C(C(=O)O)c1cccc(Cl)c1N.
What is the InChIKey of 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid?
The InChIKey is VSFHERLLDILSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-8(4-2)11(13(16)17)9-6-5-7-10(14)12(9)15/h5-8,11H,3-4,15H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid?
2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid has a molecular weight of 255.74 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-chlorophenyl)-3-ethylpentanoic acid is sourced from PubChem (CID 106987514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).