2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile

C14H19FN2 — CID 116913677

IUPAC2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
SMILESCCC(C#N)C(c1ccc(F)c(C)c1)N(C)C
InChIInChI=1S/C14H19FN2/c1-5-11(9-16)14(17(3)4)12-6-7-13(15)10(2)8-12/h6-8,11,14H,5H2,1-4H3
InChIKeyWYGOZWWBFXTCMO-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.29
Rot. Bonds4

About 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile

2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile (PubChem CID 116913677) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
PubChem CID116913677
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
SMILESCCC(C#N)C(c1ccc(F)c(C)c1)N(C)C
InChIInChI=1S/C14H19FN2/c1-5-11(9-16)14(17(3)4)12-6-7-13(15)10(2)8-12/h6-8,11,14H,5H2,1-4H3
InChIKeyWYGOZWWBFXTCMO-UHFFFAOYSA-N
XLogP3.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960512
2-[(2-chloro-5-fluoro-4-methylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913770
2-[(4-butan-2-ylphenyl)-(dimethylamino)methyl]butanenitrile
CID 116913691
2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile
CID 82079823
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
CID 82077124
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
dimethylamino-(4-fluoro-3-methylphenyl)methanethiol
CID 116909362
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
2-(4-fluoro-3-methylphenyl)butan-1-ol
CID 82075115
2-[(3,4-dimethylphenyl)-hydroxymethyl]butanenitrile
CID 79136546
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile?
The IUPAC name of 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile (CID 116913677) is 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile.
What is the SMILES notation for 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile?
The canonical SMILES for 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile is CCC(C#N)C(c1ccc(F)c(C)c1)N(C)C.
What is the InChIKey of 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile?
The InChIKey is WYGOZWWBFXTCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-5-11(9-16)14(17(3)4)12-6-7-13(15)10(2)8-12/h6-8,11,14H,5H2,1-4H3.
What are the key properties of 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile?
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile has a molecular weight of 234.32 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile is sourced from PubChem (CID 116913677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).