4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid

C12H15Cl2NO3 — CID 112547485

IUPAC4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid
SMILESCN(C)C(COc1cccc(Cl)c1Cl)CC(=O)O
InChIInChI=1S/C12H15Cl2NO3/c1-15(2)8(6-11(16)17)7-18-10-5-3-4-9(13)12(10)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyHXTFYHSUEVGZTH-UHFFFAOYSA-N
MW292.16 g/mol
LogP2.78
Rot. Bonds6

About 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid

4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid (PubChem CID 112547485) has the molecular formula C12H15Cl2NO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid
PubChem CID112547485
Molecular FormulaC12H15Cl2NO3
Molecular Weight292.16 g/mol
Exact Mass291.04
IUPAC Name4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid
SMILESCN(C)C(COc1cccc(Cl)c1Cl)CC(=O)O
InChIInChI=1S/C12H15Cl2NO3/c1-15(2)8(6-11(16)17)7-18-10-5-3-4-9(13)12(10)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyHXTFYHSUEVGZTH-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-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678
1-[(2R)-3-(2,3-dichlorophenoxy)-2-hydroxypropyl]-3-ethylurea
CID 94199882
2-acetamido-3-(2-chlorophenoxy)propanoic acid
CID 65443959
methyl 2-(2-chlorophenoxy)-3-(2,3-dichlorophenoxy)propanoate
CID 70532958
1-(3-bromo-2-methylpropoxy)-2,3-dichlorobenzene
CID 64995949
N-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]prop-2-enamide
CID 146107030
1-(2,3-dichlorophenoxy)-3-methoxypropan-2-one
CID 107508075
2-[2-(2,3-dichlorophenoxy)ethylamino]acetic acid
CID 94694082
2-[cyclopropyl(methyl)amino]-N-[3-(2,3-dichlorophenoxy)-2-hydroxypropyl]acetamide
CID 110911251
2-chloro-6-(2-methylpropoxy)benzoic acid
CID 19005159
1-(2,3-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 13055703
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,3-dichlorophenoxy)acetamide
CID 7787848

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid?
The IUPAC name of 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid (CID 112547485) is 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid.
What is the SMILES notation for 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid?
The canonical SMILES for 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid is CN(C)C(COc1cccc(Cl)c1Cl)CC(=O)O.
What is the InChIKey of 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid?
The InChIKey is HXTFYHSUEVGZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3/c1-15(2)8(6-11(16)17)7-18-10-5-3-4-9(13)12(10)14/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid?
4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic 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 4-(2,3-dichlorophenoxy)-3-(dimethylamino)butanoic acid is sourced from PubChem (CID 112547485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).