4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid

C12H16ClNO2 — CID 84702865

IUPAC4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
SMILESCc1ccc(Cl)c(C(N)CCC(=O)O)c1C
InChIInChI=1S/C12H16ClNO2/c1-7-3-4-9(13)12(8(7)2)10(14)5-6-11(15)16/h3-4,10H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyWTNLZGZDYVMGBV-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.82
Rot. Bonds4

About 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid

4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid (PubChem CID 84702865) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
PubChem CID84702865
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
SMILESCc1ccc(Cl)c(C(N)CCC(=O)O)c1C
InChIInChI=1S/C12H16ClNO2/c1-7-3-4-9(13)12(8(7)2)10(14)5-6-11(15)16/h3-4,10H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyWTNLZGZDYVMGBV-UHFFFAOYSA-N
XLogP2.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
4-amino-4-(6-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468254
4-amino-4-(3-chloro-5-fluoro-2-hydroxy-6-methylphenyl)butanoic acid
CID 117408962
4-amino-4-(4-hydroxy-2,6-dimethylphenyl)butanoic acid
CID 84688291
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
CID 117431935
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
4-amino-4-(4-chloro-5-methylthiophen-2-yl)butanoic acid
CID 84796674

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid (CID 84702865) is 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid is Cc1ccc(Cl)c(C(N)CCC(=O)O)c1C.
What is the InChIKey of 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid?
The InChIKey is WTNLZGZDYVMGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-7-3-4-9(13)12(8(7)2)10(14)5-6-11(15)16/h3-4,10H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid?
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84702865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).