2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile

C14H19FN2O — CID 114014527

IUPAC2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile
SMILESCCC(N)(CC)COCc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2O/c1-3-14(17,4-2)10-18-9-12-7-13(15)6-5-11(12)8-16/h5-7H,3-4,9-10,17H2,1-2H3
InChIKeyDCDIQCNRDLKTGA-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.73
Rot. Bonds6

About 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile

2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile (PubChem CID 114014527) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile
PubChem CID114014527
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile
SMILESCCC(N)(CC)COCc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2O/c1-3-14(17,4-2)10-18-9-12-7-13(15)6-5-11(12)8-16/h5-7H,3-4,9-10,17H2,1-2H3
InChIKeyDCDIQCNRDLKTGA-UHFFFAOYSA-N
XLogP2.73
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-(2,2,3,3,3-pentafluoropropoxymethyl)benzonitrile
CID 114014313
2-[2-(ethylamino)ethoxymethyl]-4-fluorobenzonitrile
CID 107906413
2-(2-cyclopropylethoxymethyl)-4-fluorobenzonitrile
CID 106201262
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
1-[(5-fluoro-2-methylphenyl)methoxy]-2-methylbutan-2-amine
CID 105372271
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
2-[(2,6-dimethylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903218
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
1-[(2,5-difluorophenyl)methoxy]-2-methylpropan-2-amine
CID 64537606
2-(2-aminobutylsulfonylmethyl)-4-fluorobenzonitrile
CID 114014876
2-[(3-cyano-5-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 103577959

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile (CID 114014527) is 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile is CCC(N)(CC)COCc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile?
The InChIKey is DCDIQCNRDLKTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-3-14(17,4-2)10-18-9-12-7-13(15)6-5-11(12)8-16/h5-7H,3-4,9-10,17H2,1-2H3.
What are the key properties of 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile?
2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-ethylbutoxy)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 114014527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).