3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile

C14H17BrN2O — CID 82095044

IUPAC3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile
SMILESCC(C#N)(Cc1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C14H17BrN2O/c1-14(11-16,17-6-8-18-9-7-17)10-12-2-4-13(15)5-3-12/h2-5H,6-10H2,1H3
InChIKeyZFLNPCBPTFZXRC-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.61
Rot. Bonds3

About 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile

3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile (PubChem CID 82095044) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile
PubChem CID82095044
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile
SMILESCC(C#N)(Cc1ccc(Br)cc1)N1CCOCC1
InChIInChI=1S/C14H17BrN2O/c1-14(11-16,17-6-8-18-9-7-17)10-12-2-4-13(15)5-3-12/h2-5H,6-10H2,1H3
InChIKeyZFLNPCBPTFZXRC-UHFFFAOYSA-N
XLogP2.61
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile?
The IUPAC name of 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile (CID 82095044) is 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile.
What is the SMILES notation for 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile?
The canonical SMILES for 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile is CC(C#N)(Cc1ccc(Br)cc1)N1CCOCC1.
What is the InChIKey of 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile?
The InChIKey is ZFLNPCBPTFZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-14(11-16,17-6-8-18-9-7-17)10-12-2-4-13(15)5-3-12/h2-5H,6-10H2,1H3.
What are the key properties of 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile?
3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile has a molecular weight of 309.21 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-methyl-2-morpholin-4-ylpropanenitrile is sourced from PubChem (CID 82095044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).