4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile

C17H17FN2O2 — CID 56814710

IUPAC4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC(O)COc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O2/c18-15-5-7-17(8-6-15)22-12-16(21)11-20-10-14-3-1-13(9-19)2-4-14/h1-8,16,20-21H,10-12H2
InChIKeyMMHPWLKNVMBTAS-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.23
Rot. Bonds7

About 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile

4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile (PubChem CID 56814710) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
PubChem CID56814710
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNCC(O)COc2ccc(F)cc2)cc1
InChIInChI=1S/C17H17FN2O2/c18-15-5-7-17(8-6-15)22-12-16(21)11-20-10-14-3-1-13(9-19)2-4-14/h1-8,16,20-21H,10-12H2
InChIKeyMMHPWLKNVMBTAS-UHFFFAOYSA-N
XLogP2.23
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]-N-methylbenzamide
CID 110887813
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-(4-fluorophenoxy)-3-[(3-methylphenyl)methylamino]propan-2-ol
CID 60729279
4-[(2S)-2-hydroxy-3-(3-hydroxypropylamino)propoxy]benzonitrile
CID 93381167
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
4-[2-hydroxy-3-(pyridazin-3-ylmethylamino)propoxy]benzonitrile
CID 106895718
4-[(2S)-3-[2-(dimethylamino)ethylamino]-2-hydroxypropoxy]benzonitrile
CID 93381176
1-[(4-fluorophenyl)methylamino]-3-(2-methylphenoxy)propan-2-ol
CID 60632137
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 110028593
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile (CID 56814710) is 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile is N#Cc1ccc(CNCC(O)COc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile?
The InChIKey is MMHPWLKNVMBTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-15-5-7-17(8-6-15)22-12-16(21)11-20-10-14-3-1-13(9-19)2-4-14/h1-8,16,20-21H,10-12H2.
What are the key properties of 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile?
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile has a molecular weight of 300.33 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]benzonitrile is sourced from PubChem (CID 56814710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).