4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile

C14H19FN2O — CID 78927351

IUPAC4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
SMILESCCN(Cc1ccc(C#N)cc1F)CC(C)(C)O
InChIInChI=1S/C14H19FN2O/c1-4-17(10-14(2,3)18)9-12-6-5-11(8-16)7-13(12)15/h5-7,18H,4,9-10H2,1-3H3
InChIKeyBOXIRMWQAIDEIR-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.29
Rot. Bonds5

About 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile

4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 78927351) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID78927351
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
SMILESCCN(Cc1ccc(C#N)cc1F)CC(C)(C)O
InChIInChI=1S/C14H19FN2O/c1-4-17(10-14(2,3)18)9-12-6-5-11(8-16)7-13(12)15/h5-7,18H,4,9-10H2,1-3H3
InChIKeyBOXIRMWQAIDEIR-UHFFFAOYSA-N
XLogP2.29
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
N-tert-butyl-2-[(4-cyano-2-fluorophenyl)methyl-ethylamino]acetamide
CID 36797986
4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
CID 60969380
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
4-fluoro-3-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]benzonitrile
CID 78927342
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265040
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[ethyl-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]amino]methyl]-3-fluorobenzonitrile
CID 47056002
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79277564
1-[(2,5-dimethylphenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 78963628

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile (CID 78927351) is 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile is CCN(Cc1ccc(C#N)cc1F)CC(C)(C)O.
What is the InChIKey of 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is BOXIRMWQAIDEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-4-17(10-14(2,3)18)9-12-6-5-11(8-16)7-13(12)15/h5-7,18H,4,9-10H2,1-3H3.
What are the key properties of 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile?
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 78927351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).