3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile

C21H25N3O — CID 38071417

IUPAC3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@@H](CNCc2cccc(C#N)c2)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O/c1-17-4-2-7-20(12-17)21(24-8-10-25-11-9-24)16-23-15-19-6-3-5-18(13-19)14-22/h2-7,12-13,21,23H,8-11,15-16H2,1H3/t21-/m1/s1
InChIKeyFGIOYTKADGINMG-OAQYLSRUSA-N
MW335.45 g/mol
LogP3.03
Rot. Bonds6

About 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile

3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile (PubChem CID 38071417) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
PubChem CID38071417
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
SMILESCc1cccc([C@@H](CNCc2cccc(C#N)c2)N2CCOCC2)c1
InChIInChI=1S/C21H25N3O/c1-17-4-2-7-20(12-17)21(24-8-10-25-11-9-24)16-23-15-19-6-3-5-18(13-19)14-22/h2-7,12-13,21,23H,8-11,15-16H2,1H3/t21-/m1/s1
InChIKeyFGIOYTKADGINMG-OAQYLSRUSA-N
XLogP3.03
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 47030764
3-[[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 94182908
4-[[[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 119123498
3-[[(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzonitrile
CID 60695641
3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
CID 47014029
N-[(3,4-dimethylphenyl)methyl]-2-morpholin-4-yl-2-phenylethanamine
CID 78849561
4,6-dimethyl-2-[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]pyridine-3-carbonitrile
CID 78871346
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173
4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile
CID 119108874
(2R)-2-amino-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]propanamide
CID 119849688
1-(4-fluorophenyl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]methanesulfonamide
CID 75748881
3-(2-aminooxy-2-morpholin-4-ylethyl)benzonitrile
CID 69031829

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile (CID 38071417) is 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile is Cc1cccc([C@@H](CNCc2cccc(C#N)c2)N2CCOCC2)c1.
What is the InChIKey of 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile?
The InChIKey is FGIOYTKADGINMG-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H25N3O/c1-17-4-2-7-20(12-17)21(24-8-10-25-11-9-24)16-23-15-19-6-3-5-18(13-19)14-22/h2-7,12-13,21,23H,8-11,15-16H2,1H3/t21-/m1/s1.
What are the key properties of 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile?
3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile has a molecular weight of 335.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 38071417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).