4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid

C11H14ClNO3 — CID 117361097

IUPAC4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
SMILESCOc1cccc(Cl)c1C(N)CCC(=O)O
InChIInChI=1S/C11H14ClNO3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6,13H2,1H3,(H,14,15)
InChIKeyNDAWSOCPKJGPGF-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.21
Rot. Bonds5

About 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid

4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid (PubChem CID 117361097) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
PubChem CID117361097
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
SMILESCOc1cccc(Cl)c1C(N)CCC(=O)O
InChIInChI=1S/C11H14ClNO3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6,13H2,1H3,(H,14,15)
InChIKeyNDAWSOCPKJGPGF-UHFFFAOYSA-N
XLogP2.21
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 103440294
4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
CID 117464771
4-amino-4-(3,6-dimethoxy-2-methylphenyl)butanoic acid
CID 117385782
4-amino-4-[2-chloro-6-methoxy-4-(trifluoromethyl)phenyl]butanoic acid
CID 117496405
4-amino-4-[3,6-dimethoxy-2-(methoxymethyl)phenyl]butanoic acid
CID 117455404
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
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744321
(4S)-4-amino-4-(2,4,6-trimethoxyphenyl)butanoic acid
CID 28744319
4-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]pentanoic acid
CID 120689371
4-amino-4-(6-chloro-2,3-dimethylphenyl)butanoic acid
CID 84702865
4-amino-4-(2-ethoxy-6-hydroxyphenyl)butanoic acid
CID 117350552

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid (CID 117361097) is 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid is COc1cccc(Cl)c1C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid?
The InChIKey is NDAWSOCPKJGPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid?
4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid has a molecular weight of 243.69 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid is sourced from PubChem (CID 117361097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).