4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile

C13H16BrN3O — CID 82968607

IUPAC4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile
SMILESCC(N)c1ccc(Br)cc1N1CCOC(C#N)C1
InChIInChI=1S/C13H16BrN3O/c1-9(16)12-3-2-10(14)6-13(12)17-4-5-18-11(7-15)8-17/h2-3,6,9,11H,4-5,8,16H2,1H3
InChIKeyAYHYKGLZTIFZNY-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.20
Rot. Bonds2

About 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile

4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile (PubChem CID 82968607) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile
PubChem CID82968607
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile
SMILESCC(N)c1ccc(Br)cc1N1CCOC(C#N)C1
InChIInChI=1S/C13H16BrN3O/c1-9(16)12-3-2-10(14)6-13(12)17-4-5-18-11(7-15)8-17/h2-3,6,9,11H,4-5,8,16H2,1H3
InChIKeyAYHYKGLZTIFZNY-UHFFFAOYSA-N
XLogP2.20
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile (CID 82968607) is 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile is CC(N)c1ccc(Br)cc1N1CCOC(C#N)C1.
What is the InChIKey of 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile?
The InChIKey is AYHYKGLZTIFZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(16)12-3-2-10(14)6-13(12)17-4-5-18-11(7-15)8-17/h2-3,6,9,11H,4-5,8,16H2,1H3.
What are the key properties of 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile?
4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile has a molecular weight of 310.20 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile is sourced from PubChem (CID 82968607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).