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

C13H17FN2O — CID 116960518

IUPAC2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H17FN2O/c1-4-9(8-15)13(16-2)10-5-6-12(17-3)11(14)7-10/h5-7,9,13,16H,4H2,1-3H3
InChIKeyRBXQNIRUVVGEHQ-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.64
Rot. Bonds5

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

2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile (PubChem CID 116960518) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
PubChem CID116960518
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H17FN2O/c1-4-9(8-15)13(16-2)10-5-6-12(17-3)11(14)7-10/h5-7,9,13,16H,4H2,1-3H3
InChIKeyRBXQNIRUVVGEHQ-UHFFFAOYSA-N
XLogP2.64
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515
2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
CID 116960530
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]-3-methylbutanenitrile
CID 116960662
2-ethyl-1-(3-fluoro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43487704
2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960512
1-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954300
1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylpropane-1,3-diamine
CID 116948678
2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538
1-(3-fluoro-4-methoxyphenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949556
2-cyclopropyl-2-ethoxy-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 116723346
2-[2,3-dihydro-1H-inden-5-yl(methylamino)methyl]butanenitrile
CID 116960523
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile (CID 116960518) is 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile is CCC(C#N)C(NC)c1ccc(OC)c(F)c1.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile?
The InChIKey is RBXQNIRUVVGEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-4-9(8-15)13(16-2)10-5-6-12(17-3)11(14)7-10/h5-7,9,13,16H,4H2,1-3H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile?
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile has a molecular weight of 236.29 g/mol, XLogP of 2.64, 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]butanenitrile is sourced from PubChem (CID 116960518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).