2-(4-amino-3-chlorophenyl)butanoic acid

C10H12ClNO2 — CID 67088002

IUPAC2-(4-amino-3-chlorophenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C10H12ClNO2/c1-2-7(10(13)14)6-3-4-9(12)8(11)5-6/h3-5,7H,2,12H2,1H3,(H,13,14)
InChIKeyAPKGOXFOTBQTLW-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.50
Rot. Bonds3

About 2-(4-amino-3-chlorophenyl)butanoic acid

2-(4-amino-3-chlorophenyl)butanoic acid (PubChem CID 67088002) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-(4-amino-3-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-amino-3-chlorophenyl)butanoic acid
PubChem CID67088002
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-(4-amino-3-chlorophenyl)butanoic acid
SMILESCCC(C(=O)O)c1ccc(N)c(Cl)c1
InChIInChI=1S/C10H12ClNO2/c1-2-7(10(13)14)6-3-4-9(12)8(11)5-6/h3-5,7H,2,12H2,1H3,(H,13,14)
InChIKeyAPKGOXFOTBQTLW-UHFFFAOYSA-N
XLogP2.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-chlorophenyl)butanoic acid?
The IUPAC name of 2-(4-amino-3-chlorophenyl)butanoic acid (CID 67088002) is 2-(4-amino-3-chlorophenyl)butanoic acid.
What is the SMILES notation for 2-(4-amino-3-chlorophenyl)butanoic acid?
The canonical SMILES for 2-(4-amino-3-chlorophenyl)butanoic acid is CCC(C(=O)O)c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-(4-amino-3-chlorophenyl)butanoic acid?
The InChIKey is APKGOXFOTBQTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-7(10(13)14)6-3-4-9(12)8(11)5-6/h3-5,7H,2,12H2,1H3,(H,13,14).
What are the key properties of 2-(4-amino-3-chlorophenyl)butanoic acid?
2-(4-amino-3-chlorophenyl)butanoic acid has a molecular weight of 213.66 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-chlorophenyl)butanoic acid is sourced from PubChem (CID 67088002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).