5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile

C15H13BrN2O — CID 82708510

IUPAC5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCC(O)c1ccccc1
InChIInChI=1S/C15H13BrN2O/c16-13-6-7-14(12(8-13)9-17)18-10-15(19)11-4-2-1-3-5-11/h1-8,15,18-19H,10H2
InChIKeyIUOSFWPGJNFCLS-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.47
Rot. Bonds4

About 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile

5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile (PubChem CID 82708510) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
PubChem CID82708510
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCC(O)c1ccccc1
InChIInChI=1S/C15H13BrN2O/c16-13-6-7-14(12(8-13)9-17)18-10-15(19)11-4-2-1-3-5-11/h1-8,15,18-19H,10H2
InChIKeyIUOSFWPGJNFCLS-UHFFFAOYSA-N
XLogP3.47
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile (CID 82708510) is 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile is N#Cc1cc(Br)ccc1NCC(O)c1ccccc1.
What is the InChIKey of 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile?
The InChIKey is IUOSFWPGJNFCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c16-13-6-7-14(12(8-13)9-17)18-10-15(19)11-4-2-1-3-5-11/h1-8,15,18-19H,10H2.
What are the key properties of 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile?
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile has a molecular weight of 317.19 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile is sourced from PubChem (CID 82708510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).