4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile

C16H22BrN3O2 — CID 167959721

IUPAC4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile
SMILESC[C@@H]1COC[C@@](CO)(CNCc2cc(C#N)ccc2Br)N1C
InChIInChI=1S/C16H22BrN3O2/c1-12-8-22-11-16(10-21,20(12)2)9-19-7-14-5-13(6-18)3-4-15(14)17/h3-5,12,19,21H,7-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyXTIKAUWGOYSJBO-WBMJQRKESA-N
MW368.28 g/mol
LogP1.49
Rot. Bonds5

About 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile

4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile (PubChem CID 167959721) has the molecular formula C16H22BrN3O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile
PubChem CID167959721
Molecular FormulaC16H22BrN3O2
Molecular Weight368.28 g/mol
Exact Mass367.09
IUPAC Name4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile
SMILESC[C@@H]1COC[C@@](CO)(CNCc2cc(C#N)ccc2Br)N1C
InChIInChI=1S/C16H22BrN3O2/c1-12-8-22-11-16(10-21,20(12)2)9-19-7-14-5-13(6-18)3-4-15(14)17/h3-5,12,19,21H,7-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyXTIKAUWGOYSJBO-WBMJQRKESA-N
XLogP1.49
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile?
The IUPAC name of 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile (CID 167959721) is 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile?
The canonical SMILES for 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile is C[C@@H]1COC[C@@](CO)(CNCc2cc(C#N)ccc2Br)N1C.
What is the InChIKey of 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile?
The InChIKey is XTIKAUWGOYSJBO-WBMJQRKESA-N. The full InChI is InChI=1S/C16H22BrN3O2/c1-12-8-22-11-16(10-21,20(12)2)9-19-7-14-5-13(6-18)3-4-15(14)17/h3-5,12,19,21H,7-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile?
4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile has a molecular weight of 368.28 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[[(3S,5R)-3-(hydroxymethyl)-4,5-dimethylmorpholin-3-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 167959721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).