N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide

C16H17BrN2O2 — CID 71558240

IUPACN-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide
SMILESCC(O)(CCc1ccccc1)C(=O)Nc1ccnc(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-16(21,9-7-12-5-3-2-4-6-12)15(20)19-13-8-10-18-14(17)11-13/h2-6,8,10-11,21H,7,9H2,1H3,(H,18,19,20)
InChIKeyPXNNPZDHXHIUML-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.17
Rot. Bonds5

About N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide

N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide (PubChem CID 71558240) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide.

Molecular Properties

Compound NameN-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide
PubChem CID71558240
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC NameN-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide
SMILESCC(O)(CCc1ccccc1)C(=O)Nc1ccnc(Br)c1
InChIInChI=1S/C16H17BrN2O2/c1-16(21,9-7-12-5-3-2-4-6-12)15(20)19-13-8-10-18-14(17)11-13/h2-6,8,10-11,21H,7,9H2,1H3,(H,18,19,20)
InChIKeyPXNNPZDHXHIUML-UHFFFAOYSA-N
XLogP3.17
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide?
The IUPAC name of N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide (CID 71558240) is N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide.
What is the SMILES notation for N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide?
The canonical SMILES for N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide is CC(O)(CCc1ccccc1)C(=O)Nc1ccnc(Br)c1.
What is the InChIKey of N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide?
The InChIKey is PXNNPZDHXHIUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-16(21,9-7-12-5-3-2-4-6-12)15(20)19-13-8-10-18-14(17)11-13/h2-6,8,10-11,21H,7,9H2,1H3,(H,18,19,20).
What are the key properties of N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide?
N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide has a molecular weight of 349.23 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide is sourced from PubChem (CID 71558240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).