2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid

C12H15Cl2NO3 — CID 119912857

IUPAC2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NO3/c1-8(12(16)17)15(2)3-4-18-11-6-9(13)5-10(14)7-11/h5-8H,3-4H2,1-2H3,(H,16,17)
InChIKeyOABVZJIMQPBOJB-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.78
Rot. Bonds6

About 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid

2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid (PubChem CID 119912857) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
PubChem CID119912857
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NO3/c1-8(12(16)17)15(2)3-4-18-11-6-9(13)5-10(14)7-11/h5-8H,3-4H2,1-2H3,(H,16,17)
InChIKeyOABVZJIMQPBOJB-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-ethoxyphenoxy)ethyl-methylamino]propanoic acid;hydrochloride
CID 119912728
2-[methyl-[2-(4-propoxyphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119913696
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
2-[methyl-[2-[4-(trifluoromethoxy)phenoxy]ethyl]amino]propanoic acid
CID 119913329
2-[2-(3-chlorophenoxy)ethyl-methylamino]-N-cyclopentylpropanamide
CID 18094726
2-[methyl(2-naphthalen-1-yloxyethyl)amino]propanoic acid;hydrochloride
CID 119912986
2-[2-(3-chlorophenoxy)ethyl-methylamino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 55431687
(2S)-2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-cyclopentylpropanamide
CID 7830989
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792
1-cyclopropyl-3-(3,5-dichlorophenoxy)propan-1-one
CID 39359938
bis[2-(3,5-dichlorophenoxy)ethyl-[2-(dimethylamino)ethyl-propan-2-ylcarbamoyl]amino] (Z)-but-2-enedioate
CID 88691930
1-[2-(3,5-dichlorophenoxy)ethyl]-3-[2-(dimethylamino)ethyl]-3-methyl-1-propan-2-ylurea;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70472946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid?
The IUPAC name of 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid (CID 119912857) is 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid?
The canonical SMILES for 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid is CC(C(=O)O)N(C)CCOc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid?
The InChIKey is OABVZJIMQPBOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c1-8(12(16)17)15(2)3-4-18-11-6-9(13)5-10(14)7-11/h5-8H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid?
2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid has a molecular weight of 292.16 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dichlorophenoxy)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 119912857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).