3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile

C18H20BrN3O2 — CID 56676186

IUPAC3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1coc(-c2ccc(Br)cc2)n1)CC1CCCO1
InChIInChI=1S/C18H20BrN3O2/c19-15-6-4-14(5-7-15)18-21-16(13-24-18)11-22(9-2-8-20)12-17-3-1-10-23-17/h4-7,13,17H,1-3,9-12H2
InChIKeyNEVALFGHVMLOGG-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.00
Rot. Bonds7

About 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile

3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile (PubChem CID 56676186) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile
PubChem CID56676186
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1coc(-c2ccc(Br)cc2)n1)CC1CCCO1
InChIInChI=1S/C18H20BrN3O2/c19-15-6-4-14(5-7-15)18-21-16(13-24-18)11-22(9-2-8-20)12-17-3-1-10-23-17/h4-7,13,17H,1-3,9-12H2
InChIKeyNEVALFGHVMLOGG-UHFFFAOYSA-N
XLogP4.00
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile (CID 56676186) is 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile is N#CCCN(Cc1coc(-c2ccc(Br)cc2)n1)CC1CCCO1.
What is the InChIKey of 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile?
The InChIKey is NEVALFGHVMLOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c19-15-6-4-14(5-7-15)18-21-16(13-24-18)11-22(9-2-8-20)12-17-3-1-10-23-17/h4-7,13,17H,1-3,9-12H2.
What are the key properties of 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile?
3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile has a molecular weight of 390.28 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)-1,3-oxazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 56676186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).