4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol

C11H15Cl3N2O2 — CID 114165086

IUPAC4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol
SMILESCOCCC(C)(O)CNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H15Cl3N2O2/c1-11(17,3-4-18-2)6-15-10-8(13)5-7(12)9(14)16-10/h5,17H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyZNCDUQLKTRHDKC-UHFFFAOYSA-N
MW313.61 g/mol
LogP3.24
Rot. Bonds6

About 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol

4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol (PubChem CID 114165086) has the molecular formula C11H15Cl3N2O2 and a molecular weight of 313.61 g/mol. Its IUPAC name is 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol.

Molecular Properties

Compound Name4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol
PubChem CID114165086
Molecular FormulaC11H15Cl3N2O2
Molecular Weight313.61 g/mol
Exact Mass312.02
IUPAC Name4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol
SMILESCOCCC(C)(O)CNc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H15Cl3N2O2/c1-11(17,3-4-18-2)6-15-10-8(13)5-7(12)9(14)16-10/h5,17H,3-4,6H2,1-2H3,(H,15,16)
InChIKeyZNCDUQLKTRHDKC-UHFFFAOYSA-N
XLogP3.24
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.61
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol?
The IUPAC name of 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol (CID 114165086) is 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol.
What is the SMILES notation for 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol?
The canonical SMILES for 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol is COCCC(C)(O)CNc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol?
The InChIKey is ZNCDUQLKTRHDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3N2O2/c1-11(17,3-4-18-2)6-15-10-8(13)5-7(12)9(14)16-10/h5,17H,3-4,6H2,1-2H3,(H,15,16).
What are the key properties of 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol?
4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol has a molecular weight of 313.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-1-[(3,5,6-trichloro-2-pyridinyl)amino]butan-2-ol is sourced from PubChem (CID 114165086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).