3-(2-chloro-4,6-dimethylanilino)propanoic acid

C11H14ClNO2 — CID 82316593

IUPAC3-(2-chloro-4,6-dimethylanilino)propanoic acid
SMILESCc1cc(C)c(NCCC(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO2/c1-7-5-8(2)11(9(12)6-7)13-4-3-10(14)15/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyNRTIIFFFDWHDJT-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.84
Rot. Bonds4

About 3-(2-chloro-4,6-dimethylanilino)propanoic acid

3-(2-chloro-4,6-dimethylanilino)propanoic acid (PubChem CID 82316593) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-(2-chloro-4,6-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-chloro-4,6-dimethylanilino)propanoic acid
PubChem CID82316593
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name3-(2-chloro-4,6-dimethylanilino)propanoic acid
SMILESCc1cc(C)c(NCCC(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO2/c1-7-5-8(2)11(9(12)6-7)13-4-3-10(14)15/h5-6,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyNRTIIFFFDWHDJT-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-chloro-4,6-dimethylanilino)propanamide
CID 82081050
3-[[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466438
3-(2-chloro-4,6-dimethylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 109016268
3-(2-chloro-4,6-dimethylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 109016959
N-(4-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)propanamide
CID 109038924
3-(2-chloro-4,6-dimethylanilino)-N-(3,4-difluorophenyl)propanamide
CID 109038951
N-(2-bromophenyl)-3-(2-chloro-4,6-dimethylanilino)propanamide
CID 109038935
3-(2-chloro-4,6-dimethylanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109038931
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N-(3-acetylphenyl)-3-(2-chloro-4,6-dimethylanilino)propanamide
CID 109038923
N-(2-chloro-4,6-dimethylphenyl)-3-(4-methylanilino)propanamide
CID 109034461
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,6-dimethylanilino)propanoic acid?
The IUPAC name of 3-(2-chloro-4,6-dimethylanilino)propanoic acid (CID 82316593) is 3-(2-chloro-4,6-dimethylanilino)propanoic acid.
What is the SMILES notation for 3-(2-chloro-4,6-dimethylanilino)propanoic acid?
The canonical SMILES for 3-(2-chloro-4,6-dimethylanilino)propanoic acid is Cc1cc(C)c(NCCC(=O)O)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4,6-dimethylanilino)propanoic acid?
The InChIKey is NRTIIFFFDWHDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-7-5-8(2)11(9(12)6-7)13-4-3-10(14)15/h5-6,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(2-chloro-4,6-dimethylanilino)propanoic acid?
3-(2-chloro-4,6-dimethylanilino)propanoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,6-dimethylanilino)propanoic acid is sourced from PubChem (CID 82316593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).