3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile

C14H17N3O — CID 3160820

IUPAC3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile
SMILESCn1c(CCCOCCC#N)nc2ccccc21
InChIInChI=1S/C14H17N3O/c1-17-13-7-3-2-6-12(13)16-14(17)8-4-10-18-11-5-9-15/h2-3,6-7H,4-5,8,10-11H2,1H3
InChIKeyHSCNIVUZUYJRQM-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.44
Rot. Bonds6

About 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile

3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile (PubChem CID 3160820) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile
PubChem CID3160820
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile
SMILESCn1c(CCCOCCC#N)nc2ccccc21
InChIInChI=1S/C14H17N3O/c1-17-13-7-3-2-6-12(13)16-14(17)8-4-10-18-11-5-9-15/h2-3,6-7H,4-5,8,10-11H2,1H3
InChIKeyHSCNIVUZUYJRQM-UHFFFAOYSA-N
XLogP2.44
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile?
The IUPAC name of 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile (CID 3160820) is 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile.
What is the SMILES notation for 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile?
The canonical SMILES for 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile is Cn1c(CCCOCCC#N)nc2ccccc21.
What is the InChIKey of 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile?
The InChIKey is HSCNIVUZUYJRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-17-13-7-3-2-6-12(13)16-14(17)8-4-10-18-11-5-9-15/h2-3,6-7H,4-5,8,10-11H2,1H3.
What are the key properties of 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile?
3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile has a molecular weight of 243.31 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylbenzimidazol-2-yl)propoxy]propanenitrile is sourced from PubChem (CID 3160820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).