(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile

C24H31N3O2 — CID 124694580

IUPAC(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile
SMILESC[C@@H]1CN(Cc2ccccc2CNCc2ccc(O[C@@H](C)C#N)cc2)C[C@H](C)O1
InChIInChI=1S/C24H31N3O2/c1-18(12-25)29-24-10-8-21(9-11-24)13-26-14-22-6-4-5-7-23(22)17-27-15-19(2)28-20(3)16-27/h4-11,18-20,26H,13-17H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyCTPDYSKTKRYXHO-SLFFLAALSA-N
MW393.53 g/mol
LogP3.88
Rot. Bonds8

About (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile

(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile (PubChem CID 124694580) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile
PubChem CID124694580
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile
SMILESC[C@@H]1CN(Cc2ccccc2CNCc2ccc(O[C@@H](C)C#N)cc2)C[C@H](C)O1
InChIInChI=1S/C24H31N3O2/c1-18(12-25)29-24-10-8-21(9-11-24)13-26-14-22-6-4-5-7-23(22)17-27-15-19(2)28-20(3)16-27/h4-11,18-20,26H,13-17H2,1-3H3/t18-,19-,20+/m0/s1
InChIKeyCTPDYSKTKRYXHO-SLFFLAALSA-N
XLogP3.88
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile with MolForge

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Related Compounds

4-[[[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94195868
1-[2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 124694603
4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94193660
N-[[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-1-(2-methyl-3-pyridinyl)methanamine
CID 124528166
2-[4-[(2-hydroxyethylamino)methyl]phenoxy]propanenitrile
CID 111421582
1-[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
CID 124689981
N-[2-[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethyl]propan-2-amine
CID 104961046
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
2-[4-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]phenoxy]propanenitrile
CID 111579300
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-propan-2-yloxybenzamide
CID 46449419
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
CID 104960962
1-[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 124542687

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile?
The IUPAC name of (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile (CID 124694580) is (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile.
What is the SMILES notation for (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile?
The canonical SMILES for (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile is C[C@@H]1CN(Cc2ccccc2CNCc2ccc(O[C@@H](C)C#N)cc2)C[C@H](C)O1.
What is the InChIKey of (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile?
The InChIKey is CTPDYSKTKRYXHO-SLFFLAALSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18(12-25)29-24-10-8-21(9-11-24)13-26-14-22-6-4-5-7-23(22)17-27-15-19(2)28-20(3)16-27/h4-11,18-20,26H,13-17H2,1-3H3/t18-,19-,20+/m0/s1.
What are the key properties of (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile?
(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile has a molecular weight of 393.53 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile is sourced from PubChem (CID 124694580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).