4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid

C13H18ClNO3 — CID 112519868

IUPAC4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
SMILESCCOc1cc(C)c(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C13H18ClNO3/c1-3-18-12-6-8(2)9(7-10(12)14)11(15)4-5-13(16)17/h6-7,11H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyUVJNADKLIRRSMX-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.91
Rot. Bonds6

About 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid

4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid (PubChem CID 112519868) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
PubChem CID112519868
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
SMILESCCOc1cc(C)c(C(N)CCC(=O)O)cc1Cl
InChIInChI=1S/C13H18ClNO3/c1-3-18-12-6-8(2)9(7-10(12)14)11(15)4-5-13(16)17/h6-7,11H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyUVJNADKLIRRSMX-UHFFFAOYSA-N
XLogP2.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(5-chloro-2-ethoxy-4-methylphenyl)propanoic acid
CID 4021596
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
5-(1-amino-3-carboxypropyl)-2,4-dimethylbenzoic acid
CID 117380953
5-amino-5-(2-ethoxyphenyl)pentanoic acid
CID 82367142
4-amino-4-(4-ethoxy-2,3-difluorophenyl)butanoic acid
CID 117401243
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117496402
1-(5-chloro-4-ethoxy-2-methylphenyl)-2,2,2-trifluoroethanamine
CID 82304919
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
(5S)-5-amino-5-(2,4-diethoxyphenyl)pentanoic acid
CID 165348822
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid (CID 112519868) is 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid is CCOc1cc(C)c(C(N)CCC(=O)O)cc1Cl.
What is the InChIKey of 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid?
The InChIKey is UVJNADKLIRRSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-18-12-6-8(2)9(7-10(12)14)11(15)4-5-13(16)17/h6-7,11H,3-5,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid?
4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid is sourced from PubChem (CID 112519868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).