2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile

C18H19FN2O2 — CID 109416148

IUPAC2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile
SMILESCN(Cc1ccccc1)CC(O)COc1cccc(F)c1C#N
InChIInChI=1S/C18H19FN2O2/c1-21(11-14-6-3-2-4-7-14)12-15(22)13-23-18-9-5-8-17(19)16(18)10-20/h2-9,15,22H,11-13H2,1H3
InChIKeyNPLKIQQVZJMYCA-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.57
Rot. Bonds7

About 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile

2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile (PubChem CID 109416148) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile
PubChem CID109416148
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile
SMILESCN(Cc1ccccc1)CC(O)COc1cccc(F)c1C#N
InChIInChI=1S/C18H19FN2O2/c1-21(11-14-6-3-2-4-7-14)12-15(22)13-23-18-9-5-8-17(19)16(18)10-20/h2-9,15,22H,11-13H2,1H3
InChIKeyNPLKIQQVZJMYCA-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

1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
4-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-2-fluorobenzonitrile
CID 109415963
2-fluoro-6-[(2S)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropoxy]benzonitrile
CID 97243449
2-fluoro-6-[(2R)-3-[(2-fluorophenyl)methoxy]-2-hydroxypropoxy]benzonitrile
CID 97243450
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
(2R)-1-[benzyl(methyl)amino]-3-[4-[[(4-fluorophenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 26323939
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[benzyl(methyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 166193938
1-[(4-fluorophenyl)methyl-methylamino]-3-(4-phenyldiazenylphenoxy)propan-2-ol
CID 175691841
(2R)-1-[benzyl(methyl)amino]-3-[5-[(dimethylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 42511734
2-fluoro-6-(2-oxo-3-phenylpropoxy)benzonitrile
CID 62034545
1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007957

Frequently Asked Questions

What is the IUPAC name of 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile?
The IUPAC name of 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile (CID 109416148) is 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile?
The canonical SMILES for 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile is CN(Cc1ccccc1)CC(O)COc1cccc(F)c1C#N.
What is the InChIKey of 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile?
The InChIKey is NPLKIQQVZJMYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-21(11-14-6-3-2-4-7-14)12-15(22)13-23-18-9-5-8-17(19)16(18)10-20/h2-9,15,22H,11-13H2,1H3.
What are the key properties of 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile?
2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile 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 2-[3-[benzyl(methyl)amino]-2-hydroxypropoxy]-6-fluorobenzonitrile is sourced from PubChem (CID 109416148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).