4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid

C12H16BrNO2 — CID 84813620

IUPAC4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid
SMILESCc1cc(C(N)CCC(=O)O)cc(Br)c1C
InChIInChI=1S/C12H16BrNO2/c1-7-5-9(6-10(13)8(7)2)11(14)3-4-12(15)16/h5-6,11H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyKNVYSHWBBOAIKY-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.93
Rot. Bonds4

About 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid

4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid (PubChem CID 84813620) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid
PubChem CID84813620
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid
SMILESCc1cc(C(N)CCC(=O)O)cc(Br)c1C
InChIInChI=1S/C12H16BrNO2/c1-7-5-9(6-10(13)8(7)2)11(14)3-4-12(15)16/h5-6,11H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyKNVYSHWBBOAIKY-UHFFFAOYSA-N
XLogP2.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1-amino-3-carboxypropyl)-2,3-dimethylbenzoic acid
CID 117380954
4-amino-4-(5-bromo-3-pyridinyl)butanoic acid
CID 84709705
4-amino-4-(3-fluoro-5-methoxy-4-methylphenyl)butanoic acid
CID 115006091
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(5-chloro-1-methylpyrrol-3-yl)butanoic acid
CID 84682309
4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117407125
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
4-amino-4-[3-bromo-5-(trifluoromethyl)phenyl]butanoic acid
CID 117116026
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414
4-amino-4-(2-chloro-3-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403420

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid (CID 84813620) is 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid is Cc1cc(C(N)CCC(=O)O)cc(Br)c1C.
What is the InChIKey of 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid?
The InChIKey is KNVYSHWBBOAIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7-5-9(6-10(13)8(7)2)11(14)3-4-12(15)16/h5-6,11H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid?
4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(3-bromo-4,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84813620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).