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

C11H14ClNO2 — CID 133150351

IUPAC2-(3-chloro-N,4-dimethylanilino)propanoic acid
SMILESCc1ccc(N(C)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO2/c1-7-4-5-9(6-10(7)12)13(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyPPQQQNLLJGORFS-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.56
Rot. Bonds3

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

2-(3-chloro-N,4-dimethylanilino)propanoic acid (PubChem CID 133150351) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-(3-chloro-N,4-dimethylanilino)propanoic acid.

Molecular Properties

Compound Name2-(3-chloro-N,4-dimethylanilino)propanoic acid
PubChem CID133150351
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name2-(3-chloro-N,4-dimethylanilino)propanoic acid
SMILESCc1ccc(N(C)C(C)C(=O)O)cc1Cl
InChIInChI=1S/C11H14ClNO2/c1-7-4-5-9(6-10(7)12)13(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyPPQQQNLLJGORFS-UHFFFAOYSA-N
XLogP2.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-N,4-dimethylanilino)ethanol
CID 70441913
2-(4-carbamoyl-N,3-dimethylanilino)propanoic acid
CID 81273832
(2S)-2-(4-methoxy-N,3-dimethylanilino)propanoic acid
CID 91455693
4-(3-chloro-N,4-dimethylanilino)benzoic acid
CID 150399122
3-[3-chloro-N-(cyclopropanecarbonyl)-4-methylanilino]-2-methylpropanoic acid
CID 82321286
3-(N-acetyl-3-chloro-4-methylanilino)-2-methylpropanoic acid
CID 82320541
3-chloro-N,N,4-trimethylaniline
CID 12637287
(2R)-2-(4-bromo-N-methylanilino)propanoic acid
CID 100519053
2-(3-chloro-4-methyl-N-methylsulfonylanilino)propanamide
CID 50946272
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524
2-(3-chloro-4-methylphenyl)-2-sulfanylacetic acid
CID 172693927
2-(N,2,4,5-tetramethylanilino)propanoic acid
CID 117041856

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N,4-dimethylanilino)propanoic acid?
The IUPAC name of 2-(3-chloro-N,4-dimethylanilino)propanoic acid (CID 133150351) is 2-(3-chloro-N,4-dimethylanilino)propanoic acid.
What is the SMILES notation for 2-(3-chloro-N,4-dimethylanilino)propanoic acid?
The canonical SMILES for 2-(3-chloro-N,4-dimethylanilino)propanoic acid is Cc1ccc(N(C)C(C)C(=O)O)cc1Cl.
What is the InChIKey of 2-(3-chloro-N,4-dimethylanilino)propanoic acid?
The InChIKey is PPQQQNLLJGORFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c1-7-4-5-9(6-10(7)12)13(3)8(2)11(14)15/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of 2-(3-chloro-N,4-dimethylanilino)propanoic acid?
2-(3-chloro-N,4-dimethylanilino)propanoic acid has a molecular weight of 227.69 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N,4-dimethylanilino)propanoic acid is sourced from PubChem (CID 133150351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).