(2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol

C10H14Br2N2O — CID 104980532

IUPAC(2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ncc(Br)cc1Br
InChIInChI=1S/C10H14Br2N2O/c1-2-8(6-15)13-5-10-9(12)3-7(11)4-14-10/h3-4,8,13,15H,2,5-6H2,1H3/t8-/m0/s1
InChIKeyRTAXLLYNHFKPLY-QMMMGPOBSA-N
MW338.04 g/mol
LogP2.47
Rot. Bonds5

About (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol

(2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol (PubChem CID 104980532) has the molecular formula C10H14Br2N2O and a molecular weight of 338.04 g/mol. Its IUPAC name is (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol
PubChem CID104980532
Molecular FormulaC10H14Br2N2O
Molecular Weight338.04 g/mol
Exact Mass335.95
IUPAC Name(2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1ncc(Br)cc1Br
InChIInChI=1S/C10H14Br2N2O/c1-2-8(6-15)13-5-10-9(12)3-7(11)4-14-10/h3-4,8,13,15H,2,5-6H2,1H3/t8-/m0/s1
InChIKeyRTAXLLYNHFKPLY-QMMMGPOBSA-N
XLogP2.47
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.04
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol (CID 104980532) is (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol is CC[C@@H](CO)NCc1ncc(Br)cc1Br.
What is the InChIKey of (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol?
The InChIKey is RTAXLLYNHFKPLY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14Br2N2O/c1-2-8(6-15)13-5-10-9(12)3-7(11)4-14-10/h3-4,8,13,15H,2,5-6H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol?
(2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol has a molecular weight of 338.04 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dibromo-2-pyridinyl)methylamino]butan-1-ol is sourced from PubChem (CID 104980532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).