2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile

C14H19FN2O — CID 113243820

IUPAC2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
SMILESCCC(CC)C(O)CNc1ccc(F)cc1C#N
InChIInChI=1S/C14H19FN2O/c1-3-10(4-2)14(18)9-17-13-6-5-12(15)7-11(13)8-16/h5-7,10,14,17-18H,3-4,9H2,1-2H3
InChIKeyFLBMBIFGHBLSFP-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.91
Rot. Bonds6

About 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile

2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile (PubChem CID 113243820) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
PubChem CID113243820
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
SMILESCCC(CC)C(O)CNc1ccc(F)cc1C#N
InChIInChI=1S/C14H19FN2O/c1-3-10(4-2)14(18)9-17-13-6-5-12(15)7-11(13)8-16/h5-7,10,14,17-18H,3-4,9H2,1-2H3
InChIKeyFLBMBIFGHBLSFP-UHFFFAOYSA-N
XLogP2.91
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
3-ethyl-1-(5-fluoro-2-nitroanilino)pentan-2-ol
CID 107302325
1-(2-amino-5-fluoroanilino)-3-ethylpentan-2-ol
CID 106284328
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile
CID 115764275
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
2-[(5-ethylfuran-2-yl)methylamino]-5-fluorobenzonitrile
CID 82015552
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile
CID 97120520
2-[[(Z)-2,3-dichloroprop-2-enyl]amino]-5-fluorobenzonitrile
CID 82015391
2-cyano-N-(2-cyano-4-fluorophenyl)butanamide
CID 82015517
N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile (CID 113243820) is 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile is CCC(CC)C(O)CNc1ccc(F)cc1C#N.
What is the InChIKey of 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile?
The InChIKey is FLBMBIFGHBLSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-3-10(4-2)14(18)9-17-13-6-5-12(15)7-11(13)8-16/h5-7,10,14,17-18H,3-4,9H2,1-2H3.
What are the key properties of 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile?
2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile has a molecular weight of 250.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile is sourced from PubChem (CID 113243820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).