2-(4-chlorophenoxy)-4-(methylamino)butanoic acid

C11H14ClNO3 — CID 112518417

IUPAC2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
SMILESCNCCC(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-13-7-6-10(11(14)15)16-9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyGNYOXKKBZLRPAU-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.78
Rot. Bonds6

About 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid

2-(4-chlorophenoxy)-4-(methylamino)butanoic acid (PubChem CID 112518417) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
PubChem CID112518417
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-(4-chlorophenoxy)-4-(methylamino)butanoic acid
SMILESCNCCC(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-13-7-6-10(11(14)15)16-9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)
InChIKeyGNYOXKKBZLRPAU-UHFFFAOYSA-N
XLogP1.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
CID 112518212
4-(methylamino)-2-naphthalen-2-yloxybutanoic acid
CID 112519133
4-(methylamino)-2-(3-methylphenoxy)butanoic acid
CID 112517898
(2S)-2-(4-chlorophenoxy)-4-phenoxybutanoic acid
CID 73347301
2-(2,3-dihydro-1H-inden-5-yloxy)-4-(methylamino)butanoic acid
CID 112518654
3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
CID 172798358
6-(4-chlorophenoxy)-2-(4-methylphenoxy)hexanoic acid
CID 19878772
8-(4-chlorophenoxy)-2-(4-methylphenoxy)octanoic acid
CID 19878843
methyl 2-(4-chlorophenoxy)pentanoate
CID 15744144
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
2-(4-chlorophenoxy)-3-(4-hydroxyphenyl)propanoic acid
CID 91594906
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid?
The IUPAC name of 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid (CID 112518417) is 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid.
What is the SMILES notation for 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid?
The canonical SMILES for 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid is CNCCC(Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid?
The InChIKey is GNYOXKKBZLRPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-13-7-6-10(11(14)15)16-9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15).
What are the key properties of 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid?
2-(4-chlorophenoxy)-4-(methylamino)butanoic acid has a molecular weight of 243.69 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-4-(methylamino)butanoic acid is sourced from PubChem (CID 112518417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).