4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile

C15H21N3O — CID 28672523

IUPAC4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCCCN2CCOCC2)cc1
InChIInChI=1S/C15H21N3O/c16-12-14-2-4-15(5-3-14)13-17-6-1-7-18-8-10-19-11-9-18/h2-5,17H,1,6-11,13H2
InChIKeyKALFRGBVBBXGCJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.37
Rot. Bonds6

About 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile

4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile (PubChem CID 28672523) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
PubChem CID28672523
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCCCN2CCOCC2)cc1
InChIInChI=1S/C15H21N3O/c16-12-14-2-4-15(5-3-14)13-17-6-1-7-18-8-10-19-11-9-18/h2-5,17H,1,6-11,13H2
InChIKeyKALFRGBVBBXGCJ-UHFFFAOYSA-N
XLogP1.37
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
N-[(4-chlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine;dihydrochloride
CID 6457087
N-[(4-tert-butylphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3152140
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 107037691
2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 106787055
4-[(2-piperidin-1-ylethylamino)methyl]benzonitrile
CID 60697219
5-[(3-morpholin-4-ylpropylamino)methyl]thiophene-2-carbonitrile
CID 115675326
N-[(3,4-difluorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 28672164
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971593
3-morpholin-4-yl-N-(thiophen-3-ylmethyl)propan-1-amine;dihydrochloride
CID 17332415
N-[(3-chlorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2991571

Frequently Asked Questions

What is the IUPAC name of 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The IUPAC name of 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile (CID 28672523) is 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile is N#Cc1ccc(CNCCCN2CCOCC2)cc1.
What is the InChIKey of 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The InChIKey is KALFRGBVBBXGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-12-14-2-4-15(5-3-14)13-17-6-1-7-18-8-10-19-11-9-18/h2-5,17H,1,6-11,13H2.
What are the key properties of 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 28672523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).