2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol

C19H18BrN3O — CID 15842972

IUPAC2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C19H18BrN3O/c20-16-7-8-19(24)15(11-16)12-23(13-17-5-1-3-9-21-17)14-18-6-2-4-10-22-18/h1-11,24H,12-14H2
InChIKeyWCWURHFOPFXYKL-UHFFFAOYSA-N
MW384.28 g/mol
LogP4.15
Rot. Bonds6

About 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol

2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol (PubChem CID 15842972) has the molecular formula C19H18BrN3O and a molecular weight of 384.28 g/mol. Its IUPAC name is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol.

Molecular Properties

Compound Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol
PubChem CID15842972
Molecular FormulaC19H18BrN3O
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol
SMILESOc1ccc(Br)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C19H18BrN3O/c20-16-7-8-19(24)15(11-16)12-23(13-17-5-1-3-9-21-17)14-18-6-2-4-10-22-18/h1-11,24H,12-14H2
InChIKeyWCWURHFOPFXYKL-UHFFFAOYSA-N
XLogP4.15
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol?
The IUPAC name of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol (CID 15842972) is 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol.
What is the SMILES notation for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol?
The canonical SMILES for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol is Oc1ccc(Br)cc1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol?
The InChIKey is WCWURHFOPFXYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O/c20-16-7-8-19(24)15(11-16)12-23(13-17-5-1-3-9-21-17)14-18-6-2-4-10-22-18/h1-11,24H,12-14H2.
What are the key properties of 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol?
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol has a molecular weight of 384.28 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-bromophenol is sourced from PubChem (CID 15842972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).