[5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol

C16H19BrN2O — CID 64585227

IUPAC[5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol
SMILESCCCCN(c1ccccc1)c1ncc(Br)cc1CO
InChIInChI=1S/C16H19BrN2O/c1-2-3-9-19(15-7-5-4-6-8-15)16-13(12-20)10-14(17)11-18-16/h4-8,10-11,20H,2-3,9,12H2,1H3
InChIKeyCNVWGLGLPZQOOR-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.27
Rot. Bonds6

About [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol

[5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol (PubChem CID 64585227) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol.

Molecular Properties

Compound Name[5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol
PubChem CID64585227
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name[5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol
SMILESCCCCN(c1ccccc1)c1ncc(Br)cc1CO
InChIInChI=1S/C16H19BrN2O/c1-2-3-9-19(15-7-5-4-6-8-15)16-13(12-20)10-14(17)11-18-16/h4-8,10-11,20H,2-3,9,12H2,1H3
InChIKeyCNVWGLGLPZQOOR-UHFFFAOYSA-N
XLogP4.27
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol?
The IUPAC name of [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol (CID 64585227) is [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol.
What is the SMILES notation for [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol?
The canonical SMILES for [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol is CCCCN(c1ccccc1)c1ncc(Br)cc1CO.
What is the InChIKey of [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol?
The InChIKey is CNVWGLGLPZQOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-2-3-9-19(15-7-5-4-6-8-15)16-13(12-20)10-14(17)11-18-16/h4-8,10-11,20H,2-3,9,12H2,1H3.
What are the key properties of [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol?
[5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol has a molecular weight of 335.25 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(N-butylanilino)-3-pyridinyl]methanol is sourced from PubChem (CID 64585227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).