4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile

C15H19F2N3O — CID 107039033

IUPAC4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile
SMILESCCN1CCOC(CNCc2c(F)cc(C#N)cc2F)C1
InChIInChI=1S/C15H19F2N3O/c1-2-20-3-4-21-12(10-20)8-19-9-13-14(16)5-11(7-18)6-15(13)17/h5-6,12,19H,2-4,8-10H2,1H3
InChIKeyYQSIWSRDLDUNLT-UHFFFAOYSA-N
MW295.33 g/mol
LogP1.65
Rot. Bonds5

About 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile

4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile (PubChem CID 107039033) has the molecular formula C15H19F2N3O and a molecular weight of 295.33 g/mol. Its IUPAC name is 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile
PubChem CID107039033
Molecular FormulaC15H19F2N3O
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC Name4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile
SMILESCCN1CCOC(CNCc2c(F)cc(C#N)cc2F)C1
InChIInChI=1S/C15H19F2N3O/c1-2-20-3-4-21-12(10-20)8-19-9-13-14(16)5-11(7-18)6-15(13)17/h5-6,12,19H,2-4,8-10H2,1H3
InChIKeyYQSIWSRDLDUNLT-UHFFFAOYSA-N
XLogP1.65
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-ethylmorpholin-2-yl)methylamino]-3-fluorobenzonitrile
CID 78952508
N-[(2,4-difluorophenyl)methyl]-1-(4-ethylmorpholin-2-yl)methanamine
CID 78946861
1-(4-ethylmorpholin-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 115968124
1-(4-ethylmorpholin-2-yl)-N-[(1-ethylpyrrol-3-yl)methyl]methanamine
CID 114399548
N-[(4-ethylmorpholin-2-yl)methyl]-3,4,5-trifluoroaniline
CID 79165761
1-(4-ethylmorpholin-2-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 114180316
4-[(2R)-3-[[(2R)-4-ethylmorpholin-2-yl]methylamino]-2-hydroxypropoxy]benzonitrile
CID 100844104
1-(4-ethylmorpholin-2-yl)-N-(pyrazin-2-ylmethyl)methanamine
CID 114399662
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-4-ethylmorpholin-2-yl]methanamine
CID 95352400
1-(4-ethylmorpholin-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78946770
3,5-difluoro-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 107037691
[5-[[(4-ethylmorpholin-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 115653583

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile (CID 107039033) is 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile is CCN1CCOC(CNCc2c(F)cc(C#N)cc2F)C1.
What is the InChIKey of 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile?
The InChIKey is YQSIWSRDLDUNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3O/c1-2-20-3-4-21-12(10-20)8-19-9-13-14(16)5-11(7-18)6-15(13)17/h5-6,12,19H,2-4,8-10H2,1H3.
What are the key properties of 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile?
4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile has a molecular weight of 295.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethylmorpholin-2-yl)methylamino]methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107039033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).