2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile

C13H16N4O2 — CID 82024969

IUPAC2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
SMILESCOc1cc2nc(C(C)N)n(CC#N)c2cc1OC
InChIInChI=1S/C13H16N4O2/c1-8(15)13-16-9-6-11(18-2)12(19-3)7-10(9)17(13)5-4-14/h6-8H,5,15H2,1-3H3
InChIKeyXGGGUNYBSOGZTB-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.60
Rot. Bonds4

About 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile

2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile (PubChem CID 82024969) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
PubChem CID82024969
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
SMILESCOc1cc2nc(C(C)N)n(CC#N)c2cc1OC
InChIInChI=1S/C13H16N4O2/c1-8(15)13-16-9-6-11(18-2)12(19-3)7-10(9)17(13)5-4-14/h6-8H,5,15H2,1-3H3
InChIKeyXGGGUNYBSOGZTB-UHFFFAOYSA-N
XLogP1.60
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-ethyl-5,6-dimethoxybenzimidazol-2-yl)ethanamine
CID 74554180
1-(1-hexyl-5,6-dimethoxybenzimidazol-2-yl)ethanamine
CID 82024968
1-[5,6-dimethoxy-1-(2-methylpropyl)benzimidazol-2-yl]propan-1-amine
CID 82025003
2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748514
3-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)propanenitrile
CID 82145410
2-(5,6-dimethoxy-2-pyridin-3-ylbenzimidazol-1-yl)acetonitrile
CID 39158040
2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748447
2-(1-chloroethyl)-5,6-dimethoxy-1-(2-methylbutan-2-yl)benzimidazole
CID 83003669
3-[(5,6-dimethoxy-2-propan-2-ylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158014
1-(1-butyl-5,6-dimethoxybenzimidazol-2-yl)propan-1-amine
CID 82024996
3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 82025004
3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 66262870

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile (CID 82024969) is 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile is COc1cc2nc(C(C)N)n(CC#N)c2cc1OC.
What is the InChIKey of 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
The InChIKey is XGGGUNYBSOGZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8(15)13-16-9-6-11(18-2)12(19-3)7-10(9)17(13)5-4-14/h6-8H,5,15H2,1-3H3.
What are the key properties of 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile?
2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile has a molecular weight of 260.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-aminoethyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 82024969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).