5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile

C15H21FN2O — CID 106251658

IUPAC5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile
SMILESCCC(CC)(CO)CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H21FN2O/c1-3-15(4-2,11-19)10-18-9-12-5-6-14(16)13(7-12)8-17/h5-7,18-19H,3-4,9-11H2,1-2H3
InChIKeyMPIJRMNSJQDQHK-UHFFFAOYSA-N
MW264.34 g/mol
LogP2.59
Rot. Bonds7

About 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile

5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile (PubChem CID 106251658) has the molecular formula C15H21FN2O and a molecular weight of 264.34 g/mol. Its IUPAC name is 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile
PubChem CID106251658
Molecular FormulaC15H21FN2O
Molecular Weight264.34 g/mol
Exact Mass264.16
IUPAC Name5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile
SMILESCCC(CC)(CO)CNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C15H21FN2O/c1-3-15(4-2,11-19)10-18-9-12-5-6-14(16)13(7-12)8-17/h5-7,18-19H,3-4,9-11H2,1-2H3
InChIKeyMPIJRMNSJQDQHK-UHFFFAOYSA-N
XLogP2.59
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,2-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880595
2-[[(3,4-dimethylphenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845638
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-ethyl-2-[[(4-methylphenyl)methylamino]methyl]butan-1-ol
CID 81411904
2-fluoro-5-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107880435
2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
CID 107880610
2-ethyl-2-[[(4-nitrophenyl)methylamino]methyl]butan-1-ol
CID 81418493
2-[(3-cyano-4-fluorophenyl)methylamino]-N-ethyl-N-methylacetamide
CID 107781579
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-[[(4-bromo-3-chlorophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106251907
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile (CID 106251658) is 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile is CCC(CC)(CO)CNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile?
The InChIKey is MPIJRMNSJQDQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O/c1-3-15(4-2,11-19)10-18-9-12-5-6-14(16)13(7-12)8-17/h5-7,18-19H,3-4,9-11H2,1-2H3.
What are the key properties of 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile?
5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile has a molecular weight of 264.34 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 106251658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).