2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile

C13H17FN2 — CID 82079823

IUPAC2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile
SMILESCc1cc(C(C)C(C#N)N(C)C)ccc1F
InChIInChI=1S/C13H17FN2/c1-9-7-11(5-6-12(9)14)10(2)13(8-15)16(3)4/h5-7,10,13H,1-4H3
InChIKeyMPHLXOZKOKBTPY-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.69
Rot. Bonds3

About 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile

2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile (PubChem CID 82079823) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile.

Molecular Properties

Compound Name2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile
PubChem CID82079823
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile
SMILESCc1cc(C(C)C(C#N)N(C)C)ccc1F
InChIInChI=1S/C13H17FN2/c1-9-7-11(5-6-12(9)14)10(2)13(8-15)16(3)4/h5-7,10,13H,1-4H3
InChIKeyMPHLXOZKOKBTPY-UHFFFAOYSA-N
XLogP2.69
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677
2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
CID 82077124
dimethylamino-(4-fluoro-3-methylphenyl)methanethiol
CID 116909362
2-cyano-N-(4-fluoro-3-methylphenyl)-N,3-dimethylbutanamide
CID 115188553
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116913163
1-(4-fluoro-3-methylphenyl)-N,N-dimethyl-N'-propan-2-ylethane-1,2-diamine
CID 116905981
2-(4-fluoro-3-methylphenyl)-2-isocyanatoacetonitrile
CID 82884350
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile?
The IUPAC name of 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile (CID 82079823) is 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile.
What is the SMILES notation for 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile?
The canonical SMILES for 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile is Cc1cc(C(C)C(C#N)N(C)C)ccc1F.
What is the InChIKey of 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile?
The InChIKey is MPHLXOZKOKBTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-9-7-11(5-6-12(9)14)10(2)13(8-15)16(3)4/h5-7,10,13H,1-4H3.
What are the key properties of 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile?
2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile has a molecular weight of 220.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-3-(4-fluoro-3-methylphenyl)butanenitrile is sourced from PubChem (CID 82079823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).