2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile

C15H14BrN3O — CID 133381071

IUPAC2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
SMILESCCN(Cc1cc(Br)ccc1O)c1ncccc1C#N
InChIInChI=1S/C15H14BrN3O/c1-2-19(15-11(9-17)4-3-7-18-15)10-12-8-13(16)5-6-14(12)20/h3-8,20H,2,10H2,1H3
InChIKeyKJSSNRCYSVLOMF-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.45
Rot. Bonds4

About 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile

2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile (PubChem CID 133381071) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
PubChem CID133381071
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile
SMILESCCN(Cc1cc(Br)ccc1O)c1ncccc1C#N
InChIInChI=1S/C15H14BrN3O/c1-2-19(15-11(9-17)4-3-7-18-15)10-12-8-13(16)5-6-14(12)20/h3-8,20H,2,10H2,1H3
InChIKeyKJSSNRCYSVLOMF-UHFFFAOYSA-N
XLogP3.45
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.45
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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Related Compounds

2-(diethylamino)pyridine-3-carbonitrile
CID 10012430
2-[2-aminoethyl(ethyl)amino]pyridine-3-carbonitrile
CID 114900544
2-[ethyl(prop-2-enyl)amino]pyridine-3-carbonitrile
CID 78958811
2-[(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)methyl-ethylamino]pyridine-3-carbonitrile
CID 135697728
methyl 6-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carboxylate
CID 11728230
2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
CID 114895090
2-[ethyl(piperidin-4-ylmethyl)amino]pyridine-3-carbonitrile
CID 79719604
2-(4-hydroxy-N-methylanilino)pyridine-3-carbonitrile
CID 107735136
2-(N-ethylanilino)pyridine-3-carbonitrile
CID 24708158
4-bromo-2-[[ethyl-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenol
CID 133380991
2-[(3-amino-2,2-dimethylpropyl)-propylamino]pyridine-3-carbonitrile
CID 79662269
3-bromo-N,N-diethylpyridin-2-amine
CID 61374664

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile (CID 133381071) is 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile is CCN(Cc1cc(Br)ccc1O)c1ncccc1C#N.
What is the InChIKey of 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile?
The InChIKey is KJSSNRCYSVLOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-2-19(15-11(9-17)4-3-7-18-15)10-12-8-13(16)5-6-14(12)20/h3-8,20H,2,10H2,1H3.
What are the key properties of 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile?
2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-hydroxyphenyl)methyl-ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 133381071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).