3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid

C12H16ClNO3 — CID 116953305

IUPAC3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
SMILESCNC(c1ccc(OC)c(Cl)c1)C(C)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-7(12(15)16)11(14-2)8-4-5-10(17-3)9(13)6-8/h4-7,11,14H,1-3H3,(H,15,16)
InChIKeyWZWFVOCLAQMCBH-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.33
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid

3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid (PubChem CID 116953305) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
PubChem CID116953305
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
SMILESCNC(c1ccc(OC)c(Cl)c1)C(C)C(=O)O
InChIInChI=1S/C12H16ClNO3/c1-7(12(15)16)11(14-2)8-4-5-10(17-3)9(13)6-8/h4-7,11,14H,1-3H3,(H,15,16)
InChIKeyWZWFVOCLAQMCBH-UHFFFAOYSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methoxy-3-propan-2-ylphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953316
3-(3-chloro-4-methoxyphenyl)-3-hydroxy-2-methylpropanoic acid
CID 65026320
3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
CID 79391077
3-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
methyl (2R)-2-amino-2-(3-chloro-4-methoxyphenyl)acetate
CID 7278759
3-(2,4-dimethoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953323
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462
2-(3-chloro-4-methoxyphenyl)-2-ethoxyacetic acid
CID 116769331
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-(3-chloro-4-methoxyphenyl)-2-(3-methylanilino)acetic acid
CID 65026414
(1R,2S)-1-(3-chloro-4-methoxyphenyl)propane-1,2-diol
CID 10353281
2-methyl-3-(methylamino)-3-(3-methylphenyl)propanoic acid
CID 116953387

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid (CID 116953305) is 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid is CNC(c1ccc(OC)c(Cl)c1)C(C)C(=O)O.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid?
The InChIKey is WZWFVOCLAQMCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-7(12(15)16)11(14-2)8-4-5-10(17-3)9(13)6-8/h4-7,11,14H,1-3H3,(H,15,16).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid?
3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid is sourced from PubChem (CID 116953305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).