3-bromo-5-(oxan-4-ylmethylamino)benzonitrile

C13H15BrN2O — CID 102816464

IUPAC3-bromo-5-(oxan-4-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC2CCOCC2)c1
InChIInChI=1S/C13H15BrN2O/c14-12-5-11(8-15)6-13(7-12)16-9-10-1-3-17-4-2-10/h5-7,10,16H,1-4,9H2
InChIKeyDGZIGGYIUDHRFA-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.16
Rot. Bonds3

About 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile

3-bromo-5-(oxan-4-ylmethylamino)benzonitrile (PubChem CID 102816464) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(oxan-4-ylmethylamino)benzonitrile
PubChem CID102816464
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-bromo-5-(oxan-4-ylmethylamino)benzonitrile
SMILESN#Cc1cc(Br)cc(NCC2CCOCC2)c1
InChIInChI=1S/C13H15BrN2O/c14-12-5-11(8-15)6-13(7-12)16-9-10-1-3-17-4-2-10/h5-7,10,16H,1-4,9H2
InChIKeyDGZIGGYIUDHRFA-UHFFFAOYSA-N
XLogP3.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile?
The IUPAC name of 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile (CID 102816464) is 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile?
The canonical SMILES for 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile is N#Cc1cc(Br)cc(NCC2CCOCC2)c1.
What is the InChIKey of 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile?
The InChIKey is DGZIGGYIUDHRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-12-5-11(8-15)6-13(7-12)16-9-10-1-3-17-4-2-10/h5-7,10,16H,1-4,9H2.
What are the key properties of 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile?
3-bromo-5-(oxan-4-ylmethylamino)benzonitrile has a molecular weight of 295.18 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(oxan-4-ylmethylamino)benzonitrile is sourced from PubChem (CID 102816464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).