3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid

C12H15Cl2NO2 — CID 65316606

IUPAC3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-8(12(16)17)6-15(2)7-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyWZJBSUHQQXKALB-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.15
Rot. Bonds5

About 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 65316606) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID65316606
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)Cc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-8(12(16)17)6-15(2)7-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17)
InChIKeyWZJBSUHQQXKALB-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

3-[(5-chloro-2-cyclopentyloxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 122046921
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
3-[(2,4-dihydroxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65067189
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
3-(2,5-dichloro-N-propylanilino)-2-methylpropanoic acid
CID 82317877
3-[[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 122120110
1-[(2-chloro-5-fluorophenyl)methyl-methylamino]propan-2-ol
CID 102609429
methyl 3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-methylamino]-2-methylpropanoate
CID 60965747
3-[2-(3-chlorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 112510600
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
4-(2,5-dichlorophenyl)-3-methylbutan-2-one
CID 65316691

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid (CID 65316606) is 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid is CC(CN(C)Cc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is WZJBSUHQQXKALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-8(12(16)17)6-15(2)7-9-5-10(13)3-4-11(9)14/h3-5,8H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(2,5-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-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65316606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).