2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile

C16H21N3 — CID 123409939

IUPAC2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile
SMILESCCCCC(CC)n1c(CC#N)nc2ccccc21
InChIInChI=1S/C16H21N3/c1-3-5-8-13(4-2)19-15-10-7-6-9-14(15)18-16(19)11-12-17/h6-7,9-10,13H,3-5,8,11H2,1-2H3
InChIKeyWHFRNHVGQCBQKG-UHFFFAOYSA-N
MW255.36 g/mol
LogP4.24
Rot. Bonds6

About 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile

2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile (PubChem CID 123409939) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile
PubChem CID123409939
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile
SMILESCCCCC(CC)n1c(CC#N)nc2ccccc21
InChIInChI=1S/C16H21N3/c1-3-5-8-13(4-2)19-15-10-7-6-9-14(15)18-16(19)11-12-17/h6-7,9-10,13H,3-5,8,11H2,1-2H3
InChIKeyWHFRNHVGQCBQKG-UHFFFAOYSA-N
XLogP4.24
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-(1-but-3-en-2-ylbenzimidazol-2-yl)acetonitrile
CID 63637927
2-[2-(cyanomethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 63638092
2-[1-(2-hydroxybutyl)benzimidazol-2-yl]acetonitrile
CID 63638431
2-[1-[(2S)-2-hydroxypropyl]benzimidazol-2-yl]acetonitrile
CID 830151
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methoxypropanehydrazide
CID 103229872
3-(2-nonylbenzimidazol-1-yl)propanenitrile
CID 3414189
N'-hydroxy-3-(2-propylbenzimidazol-1-yl)pentanimidamide
CID 115970772
2-[1-[2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]acetonitrile
CID 63640682
3-[2-(cyanomethyl)benzimidazol-1-yl]-2-(methylamino)propanenitrile
CID 63641541
2-(2-butylbenzimidazol-1-yl)propan-1-amine
CID 82144544

Frequently Asked Questions

What is the IUPAC name of 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile?
The IUPAC name of 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile (CID 123409939) is 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile is CCCCC(CC)n1c(CC#N)nc2ccccc21.
What is the InChIKey of 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile?
The InChIKey is WHFRNHVGQCBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-3-5-8-13(4-2)19-15-10-7-6-9-14(15)18-16(19)11-12-17/h6-7,9-10,13H,3-5,8,11H2,1-2H3.
What are the key properties of 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile?
2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile has a molecular weight of 255.36 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-heptan-3-ylbenzimidazol-2-yl)acetonitrile is sourced from PubChem (CID 123409939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).