3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol

C9H13BrN2O — CID 53409461

IUPAC3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol
SMILESCc1cc(NCCCO)ncc1Br
InChIInChI=1S/C9H13BrN2O/c1-7-5-9(11-3-2-4-13)12-6-8(7)10/h5-6,13H,2-4H2,1H3,(H,11,12)
InChIKeyLBOSPYQIUZFLMH-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.95
Rot. Bonds4

About 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol

3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol (PubChem CID 53409461) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol
PubChem CID53409461
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol
SMILESCc1cc(NCCCO)ncc1Br
InChIInChI=1S/C9H13BrN2O/c1-7-5-9(11-3-2-4-13)12-6-8(7)10/h5-6,13H,2-4H2,1H3,(H,11,12)
InChIKeyLBOSPYQIUZFLMH-UHFFFAOYSA-N
XLogP1.95
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol?
The IUPAC name of 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol (CID 53409461) is 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol.
What is the SMILES notation for 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol?
The canonical SMILES for 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol is Cc1cc(NCCCO)ncc1Br.
What is the InChIKey of 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol?
The InChIKey is LBOSPYQIUZFLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-7-5-9(11-3-2-4-13)12-6-8(7)10/h5-6,13H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol?
3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol has a molecular weight of 245.12 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-methyl-2-pyridinyl)amino]propan-1-ol is sourced from PubChem (CID 53409461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).