3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid

C12H15Cl2NO2 — CID 55007398

IUPAC3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-8(12(16)17)6-15(2)7-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyZBSJMQAWCVMWIT-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.15
Rot. Bonds5

About 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 55007398) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID55007398
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-8(12(16)17)6-15(2)7-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyZBSJMQAWCVMWIT-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-[(2,6-dichlorophenyl)methyl]-N-methylpropan-1-amine
CID 63388129
3-[(7-chloroquinolin-8-yl)methyl-methylamino]-2-methylpropanoic acid
CID 122120288
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
2-methyl-3-[methyl-[(2,3,5,6-tetramethylphenyl)methyl]amino]propanoic acid
CID 115219486
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122046928
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-[(2-chlorophenyl)methyl-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82327645
N-[(2,6-dichlorophenyl)methyl]-N-methylethanamine
CID 60516634
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-amino-N-[(2,6-dichlorophenyl)methyl]-N-methylpropanamide
CID 77144367
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 55007398) is 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ZBSJMQAWCVMWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-8(12(16)17)6-15(2)7-9-10(13)4-3-5-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 276.16 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).