2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile

C14H19FN2O — CID 107696719

IUPAC2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
SMILESCC(C)CNCc1cc(F)ccc1OC(C)C#N
InChIInChI=1S/C14H19FN2O/c1-10(2)8-17-9-12-6-13(15)4-5-14(12)18-11(3)7-16/h4-6,10-11,17H,8-9H2,1-3H3
InChIKeyVGMOHHKPVKLRTA-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.86
Rot. Bonds6

About 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile

2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile (PubChem CID 107696719) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
PubChem CID107696719
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
SMILESCC(C)CNCc1cc(F)ccc1OC(C)C#N
InChIInChI=1S/C14H19FN2O/c1-10(2)8-17-9-12-6-13(15)4-5-14(12)18-11(3)7-16/h4-6,10-11,17H,8-9H2,1-3H3
InChIKeyVGMOHHKPVKLRTA-UHFFFAOYSA-N
XLogP2.86
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 63327073
2-[4-fluoro-2-(methylaminomethyl)phenoxy]propanenitrile
CID 107695075
2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile
CID 107701489
N-[[5-fluoro-2-(2-fluorophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63551058
2-[(5-fluoro-2-methoxyphenyl)methylamino]acetonitrile
CID 115130950
N-[(5-fluoro-2-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107696863
N-[[5-fluoro-2-(2-propoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107696798
N-[[5-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 107696753
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[[2-[2-(diethylamino)ethoxy]-5-fluorophenyl]methyl]-2-methylpropan-1-amine
CID 107696867
2-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]propanenitrile
CID 55147794
N-[[5-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107696827

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The IUPAC name of 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile (CID 107696719) is 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The canonical SMILES for 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile is CC(C)CNCc1cc(F)ccc1OC(C)C#N.
What is the InChIKey of 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
The InChIKey is VGMOHHKPVKLRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-10(2)8-17-9-12-6-13(15)4-5-14(12)18-11(3)7-16/h4-6,10-11,17H,8-9H2,1-3H3.
What are the key properties of 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile?
2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile has a molecular weight of 250.32 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[(2-methylpropylamino)methyl]phenoxy]propanenitrile is sourced from PubChem (CID 107696719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).