2-[3-chloro-2-(methylamino)phenyl]butanoic acid

C11H14ClNO2 — CID 145408218

IUPAC2-[3-chloro-2-(methylamino)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(Cl)c1NC
InChIInChI=1S/C11H14ClNO2/c1-3-7(11(14)15)8-5-4-6-9(12)10(8)13-2/h4-7,13H,3H2,1-2H3,(H,14,15)
InChIKeyQKLFMJGYNTZCOC-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.96
Rot. Bonds4

About 2-[3-chloro-2-(methylamino)phenyl]butanoic acid

2-[3-chloro-2-(methylamino)phenyl]butanoic acid (PubChem CID 145408218) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-[3-chloro-2-(methylamino)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[3-chloro-2-(methylamino)phenyl]butanoic acid
PubChem CID145408218
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2-[3-chloro-2-(methylamino)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1cccc(Cl)c1NC
InChIInChI=1S/C11H14ClNO2/c1-3-7(11(14)15)8-5-4-6-9(12)10(8)13-2/h4-7,13H,3H2,1-2H3,(H,14,15)
InChIKeyQKLFMJGYNTZCOC-UHFFFAOYSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid
CID 141268834
sodium 2-[2-(2,6-dichloroanilino)phenyl]butanoate
CID 23672276
2-[2-(2,6-dichloroanilino)phenyl]-N-phenylbutanamide
CID 57216505
(2S)-2-(2-chlorophenyl)-4-(methylamino)-4-oxobutanoic acid
CID 94687943
2-(2-chlorophenyl)butanoate
CID 22456439
2-[2-(dichloroamino)phenyl]butanoic acid
CID 87554426
2-(2-hydrazinylphenyl)butanoic acid
CID 69250626
(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid
CID 54414123
ethyl 3-chloro-2-(methylamino)benzoate
CID 23093512
2-(2-chlorophenyl)-3-(2,6-dichlorophenyl)propanoic acid
CID 79439415
2-(2-chlorophenyl)-4-methylpentanoic acid
CID 79019167

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(methylamino)phenyl]butanoic acid?
The IUPAC name of 2-[3-chloro-2-(methylamino)phenyl]butanoic acid (CID 145408218) is 2-[3-chloro-2-(methylamino)phenyl]butanoic acid.
What is the SMILES notation for 2-[3-chloro-2-(methylamino)phenyl]butanoic acid?
The canonical SMILES for 2-[3-chloro-2-(methylamino)phenyl]butanoic acid is CCC(C(=O)O)c1cccc(Cl)c1NC.
What is the InChIKey of 2-[3-chloro-2-(methylamino)phenyl]butanoic acid?
The InChIKey is QKLFMJGYNTZCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-3-7(11(14)15)8-5-4-6-9(12)10(8)13-2/h4-7,13H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-[3-chloro-2-(methylamino)phenyl]butanoic acid?
2-[3-chloro-2-(methylamino)phenyl]butanoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(methylamino)phenyl]butanoic acid is sourced from PubChem (CID 145408218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).