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

C13H17FN2 — CID 116960512

IUPAC2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1ccc(F)c(C)c1
InChIInChI=1S/C13H17FN2/c1-4-10(8-15)13(16-3)11-5-6-12(14)9(2)7-11/h5-7,10,13,16H,4H2,1-3H3
InChIKeyUUUPZUUNWYNPEJ-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.94
Rot. Bonds4

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

2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile (PubChem CID 116960512) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
PubChem CID116960512
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1ccc(F)c(C)c1
InChIInChI=1S/C13H17FN2/c1-4-10(8-15)13(16-3)11-5-6-12(14)9(2)7-11/h5-7,10,13,16H,4H2,1-3H3
InChIKeyUUUPZUUNWYNPEJ-UHFFFAOYSA-N
XLogP2.94
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518
2-[dimethylamino-(4-fluoro-3-methylphenyl)methyl]butanenitrile
CID 116913677
2-[2,3-dihydro-1H-inden-5-yl(methylamino)methyl]butanenitrile
CID 116960523
2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
1-(4-fluoro-3-methylphenyl)-N-methylpropan-1-amine
CID 60929376
1-(4-fluoro-3-methylphenyl)-N,2,3-trimethylbutan-1-amine
CID 79746964
2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
CID 116960530
2-[methylamino-(2,3,4-trimethylphenyl)methyl]butanenitrile
CID 116960620
N,2-diethyl-1-(4-fluoro-3-methylphenyl)butan-1-amine
CID 79747552
2-(4-fluoro-3-methylphenyl)-2-(2-hydroxyethylamino)acetonitrile
CID 62587497
2-(4-fluoro-3-methylphenyl)-4-methylpentanenitrile
CID 82077124

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile (CID 116960512) is 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile is CCC(C#N)C(NC)c1ccc(F)c(C)c1.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile?
The InChIKey is UUUPZUUNWYNPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-4-10(8-15)13(16-3)11-5-6-12(14)9(2)7-11/h5-7,10,13,16H,4H2,1-3H3.
What are the key properties of 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile?
2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile has a molecular weight of 220.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile is sourced from PubChem (CID 116960512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).