4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile

C22H27N3O — CID 94193660

IUPAC4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
SMILESC[C@H]1CN(Cc2ccc(CNCc3ccc(C#N)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H27N3O/c1-17-14-25(15-18(2)26-17)16-22-9-7-21(8-10-22)13-24-12-20-5-3-19(11-23)4-6-20/h3-10,17-18,24H,12-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyYVYMFYUFTIMUJE-ROUUACIJSA-N
MW349.48 g/mol
LogP3.46
Rot. Bonds6

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

4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile (PubChem CID 94193660) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
PubChem CID94193660
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
SMILESC[C@H]1CN(Cc2ccc(CNCc3ccc(C#N)cc3)cc2)C[C@H](C)O1
InChIInChI=1S/C22H27N3O/c1-17-14-25(15-18(2)26-17)16-22-9-7-21(8-10-22)13-24-12-20-5-3-19(11-23)4-6-20/h3-10,17-18,24H,12-16H2,1-2H3/t17-,18-/m0/s1
InChIKeyYVYMFYUFTIMUJE-ROUUACIJSA-N
XLogP3.46
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[[2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile
CID 94195868
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
CID 104960962
4-[[(3S,4R)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 72899352
4-[[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]methyl]benzonitrile
CID 47052709
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
(2S)-2-[4-[[[2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]phenoxy]propanenitrile
CID 124694580
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethanamine
CID 104959118
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
4-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 115584359

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile (CID 94193660) is 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile is C[C@H]1CN(Cc2ccc(CNCc3ccc(C#N)cc3)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile?
The InChIKey is YVYMFYUFTIMUJE-ROUUACIJSA-N. The full InChI is InChI=1S/C22H27N3O/c1-17-14-25(15-18(2)26-17)16-22-9-7-21(8-10-22)13-24-12-20-5-3-19(11-23)4-6-20/h3-10,17-18,24H,12-16H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile?
4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile has a molecular weight of 349.48 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 94193660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).