4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid

C13H18ClNO3 — CID 117432164

IUPAC4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
SMILESCOc1c(C(N)CCC(=O)O)cc(C)c(Cl)c1C
InChIInChI=1S/C13H18ClNO3/c1-7-6-9(10(15)4-5-11(16)17)13(18-3)8(2)12(7)14/h6,10H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyIVQGHQGETZRQMV-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.83
Rot. Bonds5

About 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid

4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid (PubChem CID 117432164) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
PubChem CID117432164
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid
SMILESCOc1c(C(N)CCC(=O)O)cc(C)c(Cl)c1C
InChIInChI=1S/C13H18ClNO3/c1-7-6-9(10(15)4-5-11(16)17)13(18-3)8(2)12(7)14/h6,10H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyIVQGHQGETZRQMV-UHFFFAOYSA-N
XLogP2.83
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2-hydroxy-3-methoxy-4,5-dimethylphenyl)butanoic acid
CID 117385792
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388
4-amino-4-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)butanoic acid
CID 117471133
4-amino-4-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 117385778
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(5-fluoro-3-methoxy-2,4-dimethylphenyl)butanoic acid
CID 117391009
4-amino-4-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117464341
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanoic acid
CID 117445104
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid
CID 117479325

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid (CID 117432164) is 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid is COc1c(C(N)CCC(=O)O)cc(C)c(Cl)c1C.
What is the InChIKey of 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid?
The InChIKey is IVQGHQGETZRQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-7-6-9(10(15)4-5-11(16)17)13(18-3)8(2)12(7)14/h6,10H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid?
4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 117432164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).