2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid

C12H15Cl2NO2 — CID 79791567

IUPAC2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-3-12(2,11(16)17)15-7-8-4-5-9(13)10(14)6-8/h4-6,15H,3,7H2,1-2H3,(H,16,17)
InChIKeyFODSXDYUSCOYDC-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.34
Rot. Bonds5

About 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid

2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid (PubChem CID 79791567) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
PubChem CID79791567
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
SMILESCCC(C)(NCc1ccc(Cl)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-3-12(2,11(16)17)15-7-8-4-5-9(13)10(14)6-8/h4-6,15H,3,7H2,1-2H3,(H,16,17)
InChIKeyFODSXDYUSCOYDC-UHFFFAOYSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid
CID 65055884
2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
CID 78969372
2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid
CID 83240281
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79801945
(2R)-2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutanamide
CID 99828862
3-[(3,4-dichlorophenyl)methylamino]-2,3-dimethylbutan-2-ol
CID 103911833
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261366
1-[(3,4-dichlorophenyl)methylamino]-3-methylpentan-3-ol
CID 138516209
2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790533
1-[(3,4-dichlorophenyl)methylamino]-2-methylbutan-2-ol
CID 63680596
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
2-[[2-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]-2-methylbutanoic acid
CID 119199691

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid (CID 79791567) is 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid is CCC(C)(NCc1ccc(Cl)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid?
The InChIKey is FODSXDYUSCOYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-3-12(2,11(16)17)15-7-8-4-5-9(13)10(14)6-8/h4-6,15H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid?
2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid has a molecular weight of 276.16 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79791567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).