4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile

C20H23N3O — CID 95586172

IUPAC4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H23N3O/c1-16(22-15-18-4-2-17(14-21)3-5-18)19-6-8-20(9-7-19)23-10-12-24-13-11-23/h2-9,16,22H,10-13,15H2,1H3/t16-/m0/s1
InChIKeyXOACCHYSIPRFDQ-INIZCTEOSA-N
MW321.42 g/mol
LogP3.25
Rot. Bonds5

About 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile

4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile (PubChem CID 95586172) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
PubChem CID95586172
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
SMILESC[C@H](NCc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H23N3O/c1-16(22-15-18-4-2-17(14-21)3-5-18)19-6-8-20(9-7-19)23-10-12-24-13-11-23/h2-9,16,22H,10-13,15H2,1H3/t16-/m0/s1
InChIKeyXOACCHYSIPRFDQ-INIZCTEOSA-N
XLogP3.25
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile (CID 95586172) is 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile is C[C@H](NCc1ccc(C#N)cc1)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile?
The InChIKey is XOACCHYSIPRFDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N3O/c1-16(22-15-18-4-2-17(14-21)3-5-18)19-6-8-20(9-7-19)23-10-12-24-13-11-23/h2-9,16,22H,10-13,15H2,1H3/t16-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile?
4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 95586172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).