3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile

C16H23FN2O — CID 110028608

IUPAC3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
SMILESCCC(C)C(C)(O)CNC(C)c1ccc(C#N)cc1F
InChIInChI=1S/C16H23FN2O/c1-5-11(2)16(4,20)10-19-12(3)14-7-6-13(9-18)8-15(14)17/h6-8,11-12,19-20H,5,10H2,1-4H3
InChIKeyRYLPYQCMMHTTQM-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.15
Rot. Bonds6

About 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile

3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile (PubChem CID 110028608) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
PubChem CID110028608
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile
SMILESCCC(C)C(C)(O)CNC(C)c1ccc(C#N)cc1F
InChIInChI=1S/C16H23FN2O/c1-5-11(2)16(4,20)10-19-12(3)14-7-6-13(9-18)8-15(14)17/h6-8,11-12,19-20H,5,10H2,1-4H3
InChIKeyRYLPYQCMMHTTQM-UHFFFAOYSA-N
XLogP3.15
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 605014
2-fluoro-5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 86794940
2-fluoro-5-[[[(3S)-1-hydroxy-4-methylpentan-3-yl]amino]methyl]benzonitrile
CID 97817192
4-[1-(2-Methoxypropylamino)ethyl]benzonitrile
CID 104099869
3-[[[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]amino]methyl]benzonitrile
CID 127264886
2-[(4-Cyano-2-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 43468197
1,1,1-trifluoro-4,4-dimethyl-2-[[[(1R)-1-phenylethyl]amino]methyl]pentan-2-ol
CID 59010009
(2R)-2-[[(1R)-1-(3-fluorophenyl)propyl]amino]-3-methylbutan-1-ol
CID 59996851
1-{[1-(4-Fluorophenyl)ethyl]amino}-2-methylpropan-2-ol
CID 61501203
1-[(S)-1-(4-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 68907309
(2R)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]-3-methylbutan-1-ol
CID 71031261
(2R)-2-[1-(3-fluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 71069386

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile (CID 110028608) is 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile is CCC(C)C(C)(O)CNC(C)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile?
The InChIKey is RYLPYQCMMHTTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-5-11(2)16(4,20)10-19-12(3)14-7-6-13(9-18)8-15(14)17/h6-8,11-12,19-20H,5,10H2,1-4H3.
What are the key properties of 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile?
3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile has a molecular weight of 278.37 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[(2-hydroxy-2,3-dimethylpentyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 110028608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).