3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile

C16H22Br2N4O — CID 86793816

IUPAC3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile
SMILESN#CCCN(CCN1CCOCC1)Cc1cc(Br)cc(Br)c1N
InChIInChI=1S/C16H22Br2N4O/c17-14-10-13(16(20)15(18)11-14)12-22(3-1-2-19)5-4-21-6-8-23-9-7-21/h10-11H,1,3-9,12,20H2
InChIKeyDXFDEEGQPIIASK-UHFFFAOYSA-N
MW446.19 g/mol
LogP2.84
Rot. Bonds7

About 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile

3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile (PubChem CID 86793816) has the molecular formula C16H22Br2N4O and a molecular weight of 446.19 g/mol. Its IUPAC name is 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile
PubChem CID86793816
Molecular FormulaC16H22Br2N4O
Molecular Weight446.19 g/mol
Exact Mass444.02
IUPAC Name3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile
SMILESN#CCCN(CCN1CCOCC1)Cc1cc(Br)cc(Br)c1N
InChIInChI=1S/C16H22Br2N4O/c17-14-10-13(16(20)15(18)11-14)12-22(3-1-2-19)5-4-21-6-8-23-9-7-21/h10-11H,1,3-9,12,20H2
InChIKeyDXFDEEGQPIIASK-UHFFFAOYSA-N
XLogP2.84
TPSA65.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile (CID 86793816) is 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile is N#CCCN(CCN1CCOCC1)Cc1cc(Br)cc(Br)c1N.
What is the InChIKey of 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile?
The InChIKey is DXFDEEGQPIIASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Br2N4O/c17-14-10-13(16(20)15(18)11-14)12-22(3-1-2-19)5-4-21-6-8-23-9-7-21/h10-11H,1,3-9,12,20H2.
What are the key properties of 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile?
3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile has a molecular weight of 446.19 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3,5-dibromophenyl)methyl-(2-morpholin-4-ylethyl)amino]propanenitrile is sourced from PubChem (CID 86793816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).