2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile

C12H15BrN2O — CID 102947392

IUPAC2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile
SMILESCNC(C)c1ccc(Br)cc1OC(C)C#N
InChIInChI=1S/C12H15BrN2O/c1-8(7-14)16-12-6-10(13)4-5-11(12)9(2)15-3/h4-6,8-9,15H,1-3H3
InChIKeySZKDSTFPWVQBIG-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.02
Rot. Bonds4

About 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile

2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile (PubChem CID 102947392) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile
PubChem CID102947392
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile
SMILESCNC(C)c1ccc(Br)cc1OC(C)C#N
InChIInChI=1S/C12H15BrN2O/c1-8(7-14)16-12-6-10(13)4-5-11(12)9(2)15-3/h4-6,8-9,15H,1-3H3
InChIKeySZKDSTFPWVQBIG-UHFFFAOYSA-N
XLogP3.02
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile?
The IUPAC name of 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile (CID 102947392) is 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile is CNC(C)c1ccc(Br)cc1OC(C)C#N.
What is the InChIKey of 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile?
The InChIKey is SZKDSTFPWVQBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8(7-14)16-12-6-10(13)4-5-11(12)9(2)15-3/h4-6,8-9,15H,1-3H3.
What are the key properties of 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile?
2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile has a molecular weight of 283.17 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile is sourced from PubChem (CID 102947392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).