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

C11H14ClNO3 — CID 70081540

IUPAC2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid
SMILESCCC(CN)(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-2-11(7-13,10(14)15)16-9-5-3-8(12)4-6-9/h3-6H,2,7,13H2,1H3,(H,14,15)
InChIKeyPPYPWSGTDJITJW-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.91
Rot. Bonds5

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

2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid (PubChem CID 70081540) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid
PubChem CID70081540
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid
SMILESCCC(CN)(Oc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C11H14ClNO3/c1-2-11(7-13,10(14)15)16-9-5-3-8(12)4-6-9/h3-6H,2,7,13H2,1H3,(H,14,15)
InChIKeyPPYPWSGTDJITJW-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10760041
2,2-bis(4-chlorophenoxy)-3-ethoxy-3-oxopropanoic acid
CID 154167091
ethyl 2-(4-chlorophenoxy)-2-propylpentanoate
CID 141284185
CID 131878857
CID 131878857
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
2-[1-(4-chlorophenyl)-2,2,2-trifluoroethoxy]-2-ethylbutanoic acid
CID 70574673
[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67557026
3-(aminomethyl)-1-(4-chlorophenyl)-3-ethylpentan-2-one
CID 116603686
2-phenoxy-2-[(4-phenylmethoxyphenyl)methyl]butanoic acid
CID 21084276
2-[4-[2-[4-[(4-chlorophenyl)diazenyl]phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 155535303
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanamide
CID 3044350

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid (CID 70081540) is 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid is CCC(CN)(Oc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid?
The InChIKey is PPYPWSGTDJITJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-2-11(7-13,10(14)15)16-9-5-3-8(12)4-6-9/h3-6H,2,7,13H2,1H3,(H,14,15).
What are the key properties of 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid?
2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid has a molecular weight of 243.69 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(4-chlorophenoxy)butanoic acid is sourced from PubChem (CID 70081540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).