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

C12H15Cl2NO2 — CID 3237092

IUPAC2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-7(2)11(12(16)17)15-6-8-9(13)4-3-5-10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)
InChIKeyCVBQOUJWPVQKJI-UHFFFAOYSA-N
MW276.16 g/mol
LogP3.19
Rot. Bonds5

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

2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid (PubChem CID 3237092) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid
PubChem CID3237092
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO2/c1-7(2)11(12(16)17)15-6-8-9(13)4-3-5-10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)
InChIKeyCVBQOUJWPVQKJI-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid (CID 3237092) is 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is CVBQOUJWPVQKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-7(2)11(12(16)17)15-6-8-9(13)4-3-5-10(8)14/h3-5,7,11,15H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid?
2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 276.16 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 3237092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).