3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile

C15H19FN4O — CID 82311505

IUPAC3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile
SMILESCCN(CCO)Cc1nc2cc(F)ccc2n1CCC#N
InChIInChI=1S/C15H19FN4O/c1-2-19(8-9-21)11-15-18-13-10-12(16)4-5-14(13)20(15)7-3-6-17/h4-5,10,21H,2-3,7-9,11H2,1H3
InChIKeyVACSLMMYBGEUAT-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.90
Rot. Bonds7

About 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile

3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile (PubChem CID 82311505) has the molecular formula C15H19FN4O and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile
PubChem CID82311505
Molecular FormulaC15H19FN4O
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Name3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile
SMILESCCN(CCO)Cc1nc2cc(F)ccc2n1CCC#N
InChIInChI=1S/C15H19FN4O/c1-2-19(8-9-21)11-15-18-13-10-12(16)4-5-14(13)20(15)7-3-6-17/h4-5,10,21H,2-3,7-9,11H2,1H3
InChIKeyVACSLMMYBGEUAT-UHFFFAOYSA-N
XLogP1.90
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(diethylaminomethyl)-5-methoxybenzimidazol-1-yl]propanenitrile
CID 82311542
2-[benzyl-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]amino]ethanol
CID 110932087
2-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5,6-dimethylbenzimidazol-1-yl]ethanol
CID 82311782
1-[ethyl-[(1-ethyl-5-fluorobenzimidazol-2-yl)methyl]amino]-2-methylpropan-2-ol
CID 111334193
2-[2-(diethylaminomethyl)-5-methylbenzimidazol-1-yl]ethanol
CID 82311668
2-[2-(diethylaminomethyl)-5-ethylbenzimidazol-1-yl]ethanol
CID 82311680
2-[5-chloro-2-(diethylaminomethyl)benzimidazol-1-yl]acetonitrile
CID 82311164
3-(1-butyl-5-fluorobenzimidazol-2-yl)propan-1-ol
CID 82332280
3-(2-ethyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
CID 82146074
2-[2-[[butyl(ethyl)amino]methyl]-5-methylbenzimidazol-1-yl]acetonitrile
CID 82311171
(1-ethyl-5-fluorobenzimidazol-2-yl)methanol
CID 63756217
2-(5-fluoro-1-methylbenzimidazol-2-yl)acetonitrile
CID 82332311

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile (CID 82311505) is 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile is CCN(CCO)Cc1nc2cc(F)ccc2n1CCC#N.
What is the InChIKey of 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile?
The InChIKey is VACSLMMYBGEUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O/c1-2-19(8-9-21)11-15-18-13-10-12(16)4-5-14(13)20(15)7-3-6-17/h4-5,10,21H,2-3,7-9,11H2,1H3.
What are the key properties of 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile?
3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile has a molecular weight of 290.34 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[ethyl(2-hydroxyethyl)amino]methyl]-5-fluorobenzimidazol-1-yl]propanenitrile is sourced from PubChem (CID 82311505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).