2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol

C16H19BrN2O — CID 71969661

IUPAC2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol
SMILESCCC(O)(CNCc1ccncc1)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O/c1-2-16(20,14-3-5-15(17)6-4-14)12-19-11-13-7-9-18-10-8-13/h3-10,19-20H,2,11-12H2,1H3
InChIKeyMCQSXNUEOMAOBJ-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.23
Rot. Bonds6

About 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol

2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol (PubChem CID 71969661) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol
PubChem CID71969661
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol
SMILESCCC(O)(CNCc1ccncc1)c1ccc(Br)cc1
InChIInChI=1S/C16H19BrN2O/c1-2-16(20,14-3-5-15(17)6-4-14)12-19-11-13-7-9-18-10-8-13/h3-10,19-20H,2,11-12H2,1H3
InChIKeyMCQSXNUEOMAOBJ-UHFFFAOYSA-N
XLogP3.23
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol?
The IUPAC name of 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol (CID 71969661) is 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol.
What is the SMILES notation for 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol?
The canonical SMILES for 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol is CCC(O)(CNCc1ccncc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol?
The InChIKey is MCQSXNUEOMAOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-2-16(20,14-3-5-15(17)6-4-14)12-19-11-13-7-9-18-10-8-13/h3-10,19-20H,2,11-12H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol?
2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol has a molecular weight of 335.25 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(pyridin-4-ylmethylamino)butan-2-ol is sourced from PubChem (CID 71969661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).