4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile

C18H19FN2O2 — CID 51160367

IUPAC4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
SMILESCN(Cc1ccccc1F)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C18H19FN2O2/c1-21(11-15-4-2-3-5-18(15)19)12-16(22)13-23-17-8-6-14(10-20)7-9-17/h2-9,16,22H,11-13H2,1H3
InChIKeyDCBKMPNOKYHDLJ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.57
Rot. Bonds7

About 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile

4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 51160367) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID51160367
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
SMILESCN(Cc1ccccc1F)CC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C18H19FN2O2/c1-21(11-15-4-2-3-5-18(15)19)12-16(22)13-23-17-8-6-14(10-20)7-9-17/h2-9,16,22H,11-13H2,1H3
InChIKeyDCBKMPNOKYHDLJ-UHFFFAOYSA-N
XLogP2.57
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
CID 109415963
2-(4-cyanophenoxy)-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 2527758
(2R)-1-[(2-fluorophenyl)methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 93164345
1-[(2,4-difluorophenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 134001793
1-chloro-3-[(2-fluorophenyl)methyl-methylamino]propan-2-ol
CID 112561326
4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
CID 107199656
4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 9166143
2-[[3-(4-cyanophenoxy)-2-hydroxypropyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 55471279
4-[3-(2,3-difluorophenoxy)-2-hydroxypropoxy]benzonitrile
CID 84590436

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile (CID 51160367) is 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile is CN(Cc1ccccc1F)CC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is DCBKMPNOKYHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-21(11-15-4-2-3-5-18(15)19)12-16(22)13-23-17-8-6-14(10-20)7-9-17/h2-9,16,22H,11-13H2,1H3.
What are the key properties of 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile?
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 314.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 51160367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).