3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride

C19H21ClFN3O — CID 56796595

IUPAC3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CNCc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C19H20FN3O.ClH/c20-18-11-17(4-5-19(18)23-6-8-24-9-7-23)14-22-13-16-3-1-2-15(10-16)12-21;/h1-5,10-11,22H,6-9,13-14H2;1H
InChIKeyZRJLJCCWQVOFRX-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.25
Rot. Bonds5

About 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride

3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride (PubChem CID 56796595) has the molecular formula C19H21ClFN3O and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride
PubChem CID56796595
Molecular FormulaC19H21ClFN3O
Molecular Weight361.85 g/mol
Exact Mass361.14
IUPAC Name3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1cccc(CNCc2ccc(N3CCOCC3)c(F)c2)c1
InChIInChI=1S/C19H20FN3O.ClH/c20-18-11-17(4-5-19(18)23-6-8-24-9-7-23)14-22-13-16-3-1-2-15(10-16)12-21;/h1-5,10-11,22H,6-9,13-14H2;1H
InChIKeyZRJLJCCWQVOFRX-UHFFFAOYSA-N
XLogP3.25
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
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'}

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Related Compounds

3-[[(3-fluoro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 60711205
3-[[(2-hydroxy-3-morpholin-4-ylpropyl)amino]methyl]benzonitrile
CID 60695641
3-[[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 94182908
4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
CID 133456496
N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-[(2S,3R)-2-phenyloxolan-3-yl]methanamine
CID 129005002
2-(3-fluoro-4-morpholin-4-ylphenyl)ethanamine
CID 63784903
4-cyano-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperidine-1-carboxamide
CID 48958028
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
3-[(4-fluoro-3-morpholin-4-ylsulfonylanilino)methyl]benzonitrile
CID 78840350
3-[[[(3S)-3-morpholin-4-ylthiolan-3-yl]methylamino]methyl]benzonitrile
CID 95582569
3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 38071417
3-[[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 47030764

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride?
The IUPAC name of 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride (CID 56796595) is 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride is Cl.N#Cc1cccc(CNCc2ccc(N3CCOCC3)c(F)c2)c1.
What is the InChIKey of 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride?
The InChIKey is ZRJLJCCWQVOFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O.ClH/c20-18-11-17(4-5-19(18)23-6-8-24-9-7-23)14-22-13-16-3-1-2-15(10-16)12-21;/h1-5,10-11,22H,6-9,13-14H2;1H.
What are the key properties of 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride?
3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride has a molecular weight of 361.85 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 3-[[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 56796595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).