2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile

C14H19FN2O — CID 116960662

IUPAC2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile
SMILESCNC(c1ccc(OC)c(F)c1)C(C#N)C(C)C
InChIInChI=1S/C14H19FN2O/c1-9(2)11(8-16)14(17-3)10-5-6-13(18-4)12(15)7-10/h5-7,9,11,14,17H,1-4H3
InChIKeySTDFXCYPWXVUET-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.89
Rot. Bonds5

About 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile

2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile (PubChem CID 116960662) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile
PubChem CID116960662
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile
SMILESCNC(c1ccc(OC)c(F)c1)C(C#N)C(C)C
InChIInChI=1S/C14H19FN2O/c1-9(2)11(8-16)14(17-3)10-5-6-13(18-4)12(15)7-10/h5-7,9,11,14,17H,1-4H3
InChIKeySTDFXCYPWXVUET-UHFFFAOYSA-N
XLogP2.89
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518
1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948678
2-ethyl-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43487704
1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949556
2-[(2-methoxy-5-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960658
2-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960687
1-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954300
3-(3-fluoro-4-methoxyphenyl)-N-methylbutan-2-amine
CID 66436991
2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515
1-(3-fluoro-4-methoxyphenyl)-N'-methylmethanediamine
CID 116939273
1-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-yn-1-amine
CID 104995350
2-cyclopropyl-2-ethoxy-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 116723346

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile (CID 116960662) is 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile is CNC(c1ccc(OC)c(F)c1)C(C#N)C(C)C.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
The InChIKey is STDFXCYPWXVUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-9(2)11(8-16)14(17-3)10-5-6-13(18-4)12(15)7-10/h5-7,9,11,14,17H,1-4H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile?
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile has a molecular weight of 250.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile is sourced from PubChem (CID 116960662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).