2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile

C15H21N3O — CID 55101596

IUPAC2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile
SMILESCC(C#N)CNCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H21N3O/c1-13(10-16)11-17-12-14-2-4-15(5-3-14)18-6-8-19-9-7-18/h2-5,13,17H,6-9,11-12H2,1H3
InChIKeyLNNFTPBJGWGQRW-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.77
Rot. Bonds5

About 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile

2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile (PubChem CID 55101596) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile
PubChem CID55101596
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile
SMILESCC(C#N)CNCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C15H21N3O/c1-13(10-16)11-17-12-14-2-4-15(5-3-14)18-6-8-19-9-7-18/h2-5,13,17H,6-9,11-12H2,1H3
InChIKeyLNNFTPBJGWGQRW-UHFFFAOYSA-N
XLogP1.77
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.77
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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Related Compounds

2-methyl-3-(4-morpholin-4-ylanilino)propanenitrile
CID 55025369
3-methyl-1-[(4-morpholin-4-ylphenyl)methylamino]butan-2-ol
CID 111422027
N-[(4-morpholin-4-ylphenyl)methyl]but-2-yn-1-amine
CID 113342036
3-[(4-fluorophenyl)methylamino]-2-methylpropanenitrile
CID 43242616
3-[(4-cyclopropylphenyl)methylamino]-2-methylpropanenitrile
CID 79983921
4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
CID 95586172
3-[(4-morpholin-4-ylphenyl)methylamino]pentanenitrile
CID 62645694
4-[[1-(4-morpholin-4-ylphenyl)ethylamino]methyl]benzonitrile;hydrochloride
CID 48634323
(2R)-2-[(4-morpholin-4-ylphenyl)methylamino]propan-1-ol
CID 93082442
4-(4-ethylphenyl)morpholine
CID 20576442
2-methyl-N-[[4-(4-phenylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 112722137
(E)-N-[(4-morpholin-4-ylphenyl)methyl]pent-3-en-1-amine
CID 115629182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile?
The IUPAC name of 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile (CID 55101596) is 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile.
What is the SMILES notation for 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile?
The canonical SMILES for 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile is CC(C#N)CNCc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile?
The InChIKey is LNNFTPBJGWGQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-13(10-16)11-17-12-14-2-4-15(5-3-14)18-6-8-19-9-7-18/h2-5,13,17H,6-9,11-12H2,1H3.
What are the key properties of 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile?
2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile has a molecular weight of 259.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]propanenitrile is sourced from PubChem (CID 55101596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).