2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile

C13H15N3O — CID 63638431

IUPAC2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
SMILESCCC(O)Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C13H15N3O/c1-2-10(17)9-16-12-6-4-3-5-11(12)15-13(16)7-8-14/h3-6,10,17H,2,7,9H2,1H3
InChIKeyBXKGRDPPVUDRMO-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.87
Rot. Bonds4

About 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile

2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile (PubChem CID 63638431) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
PubChem CID63638431
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
SMILESCCC(O)Cn1c(CC#N)nc2ccccc21
InChIInChI=1S/C13H15N3O/c1-2-10(17)9-16-12-6-4-3-5-11(12)15-13(16)7-8-14/h3-6,10,17H,2,7,9H2,1H3
InChIKeyBXKGRDPPVUDRMO-UHFFFAOYSA-N
XLogP1.87
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
1-(2-propylbenzimidazol-1-yl)butan-2-ol
CID 112632256
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
CID 63641541
2-[4-[(2S)-3-(2-ethylbenzimidazol-1-yl)-2-hydroxypropoxy]phenyl]acetonitrile
CID 25324083
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-acetamido-3-[2-(cyanomethyl)benzimidazol-1-yl]propanoic acid
CID 64582098
2-[1-(4-bromobutyl)benzimidazol-2-yl]acetonitrile
CID 63638973
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
2-[1-(3-bromo-2,2-dimethylpropyl)benzimidazol-2-yl]acetonitrile
CID 64995436
5-[2-(cyanomethyl)benzimidazol-1-yl]-2,2-dimethylpentanenitrile
CID 65254930
(2S)-1-(2-ethylbenzimidazol-1-yl)propan-2-ol
CID 51975802
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile (CID 63638431) is 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile is CCC(O)Cn1c(CC#N)nc2ccccc21.
What is the InChIKey of 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile?
The InChIKey is BXKGRDPPVUDRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-10(17)9-16-12-6-4-3-5-11(12)15-13(16)7-8-14/h3-6,10,17H,2,7,9H2,1H3.
What are the key properties of 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile?
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 63638431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).