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

C13H16BrN3O — CID 82968886

IUPAC4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile
SMILESCC(N)c1cc(Br)ccc1N1CCOC(C#N)C1
InChIInChI=1S/C13H16BrN3O/c1-9(16)12-6-10(14)2-3-13(12)17-4-5-18-11(7-15)8-17/h2-3,6,9,11H,4-5,8,16H2,1H3
InChIKeyHBPDRBLRIMMDEB-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.20
Rot. Bonds2

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

4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile (PubChem CID 82968886) has the molecular formula C13H16BrN3O and a molecular weight of 310.20 g/mol. Its IUPAC name is 4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile
PubChem CID82968886
Molecular FormulaC13H16BrN3O
Molecular Weight310.20 g/mol
Exact Mass309.05
IUPAC Name4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile
SMILESCC(N)c1cc(Br)ccc1N1CCOC(C#N)C1
InChIInChI=1S/C13H16BrN3O/c1-9(16)12-6-10(14)2-3-13(12)17-4-5-18-11(7-15)8-17/h2-3,6,9,11H,4-5,8,16H2,1H3
InChIKeyHBPDRBLRIMMDEB-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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Related Compounds

4-[2-(1-aminoethyl)-5-bromophenyl]morpholine-2-carbonitrile
CID 82968607
4-[5-bromo-2-(1-hydroxyethyl)phenyl]morpholine-2-carbonitrile
CID 82971166
4-[2-amino-1-(3-bromophenyl)propyl]morpholine-2-carbonitrile
CID 79664099
1-[5-bromo-2-(3-methylpiperidin-1-yl)phenyl]ethanamine
CID 82971938
1-[2-(1-aminoethyl)-4-bromophenyl]-4-methylpiperidin-3-ol
CID 102958926
4-[2-[1-(ethylamino)ethyl]-4-fluorophenyl]morpholine-2-carbonitrile
CID 79674360
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-bromophenyl]ethanamine
CID 82968823
4-(5-chloro-2-methylphenyl)morpholine-2-carbonitrile
CID 117009748
4-[4-(bromomethyl)-2-chlorophenyl]morpholine-2-carbonitrile
CID 107084476
1-[5-bromo-2-(3-ethylpiperidin-1-yl)phenyl]ethanamine
CID 82972274
4-[2-[1-(ethylamino)ethyl]phenyl]morpholine-2-carbonitrile
CID 79674361
4-[2-amino-1-(4-bromothiophen-2-yl)propyl]morpholine-2-carbonitrile
CID 79674686

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile (CID 82968886) is 4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile is CC(N)c1cc(Br)ccc1N1CCOC(C#N)C1.
What is the InChIKey of 4-[2-(1-aminoethyl)-4-bromophenyl]morpholine-2-carbonitrile?
The InChIKey is HBPDRBLRIMMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-9(16)12-6-10(14)2-3-13(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)-4-bromophenyl]morpholine-2-carbonitrile?
4-[2-(1-aminoethyl)-4-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)-4-bromophenyl]morpholine-2-carbonitrile is sourced from PubChem (CID 82968886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).