2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile

C15H20N4 — CID 23155537

IUPAC2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
SMILESCC(C)n1c(CCCCN)nc2ccc(C#N)cc21
InChIInChI=1S/C15H20N4/c1-11(2)19-14-9-12(10-17)6-7-13(14)18-15(19)5-3-4-8-16/h6-7,9,11H,3-5,8,16H2,1-2H3
InChIKeyVEOMJTSLBKNKLL-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.77
Rot. Bonds5

About 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile

2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile (PubChem CID 23155537) has the molecular formula C15H20N4 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
PubChem CID23155537
Molecular FormulaC15H20N4
Molecular Weight256.35 g/mol
Exact Mass256.17
IUPAC Name2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile
SMILESCC(C)n1c(CCCCN)nc2ccc(C#N)cc21
InChIInChI=1S/C15H20N4/c1-11(2)19-14-9-12(10-17)6-7-13(14)18-15(19)5-3-4-8-16/h6-7,9,11H,3-5,8,16H2,1-2H3
InChIKeyVEOMJTSLBKNKLL-UHFFFAOYSA-N
XLogP2.77
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
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 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile (CID 23155537) is 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile is CC(C)n1c(CCCCN)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile?
The InChIKey is VEOMJTSLBKNKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4/c1-11(2)19-14-9-12(10-17)6-7-13(14)18-15(19)5-3-4-8-16/h6-7,9,11H,3-5,8,16H2,1-2H3.
What are the key properties of 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile?
2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-3-propan-2-ylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 23155537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).