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

C10H11BrClNO2 — CID 117472459

IUPAC4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H11BrClNO2/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15)
InChIKeyWIKJHLLXFVLCIA-UHFFFAOYSA-N
MW292.56 g/mol
LogP2.97
Rot. Bonds4

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

4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid (PubChem CID 117472459) has the molecular formula C10H11BrClNO2 and a molecular weight of 292.56 g/mol. Its IUPAC name is 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
PubChem CID117472459
Molecular FormulaC10H11BrClNO2
Molecular Weight292.56 g/mol
Exact Mass290.97
IUPAC Name4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid
SMILESNC(CCC(=O)O)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H11BrClNO2/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15)
InChIKeyWIKJHLLXFVLCIA-UHFFFAOYSA-N
XLogP2.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
(1R)-1-(2-bromo-4-chlorophenyl)-3-fluoropropan-1-amine
CID 131362641
5-amino-5-(2,5-dichlorophenyl)pentanoic acid
CID 43344691
1-(2-bromo-4-chlorophenyl)-4-methylpentan-1-amine
CID 103947027
4-amino-4-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714295
1-(2-bromo-4-chlorophenyl)octan-1-amine
CID 107992453
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
4-amino-4-(2-bromo-3-chlorophenyl)butanoic acid
CID 117472463
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
4-amino-4-(5-chloro-2-cyclobutyloxyphenyl)butanoic acid
CID 117456098
4-amino-4-[2-chloro-4-(difluoromethyl)phenyl]butanoic acid
CID 117413959

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid (CID 117472459) is 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid is NC(CCC(=O)O)c1ccc(Cl)cc1Br.
What is the InChIKey of 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid?
The InChIKey is WIKJHLLXFVLCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO2/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5,9H,3-4,13H2,(H,14,15).
What are the key properties of 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid?
4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid has a molecular weight of 292.56 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-bromo-4-chlorophenyl)butanoic acid is sourced from PubChem (CID 117472459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).