2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile

C13H16N4 — CID 104714701

IUPAC2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
SMILESCC(C)CCn1c(N)nc2ccc(C#N)cc21
InChIInChI=1S/C13H16N4/c1-9(2)5-6-17-12-7-10(8-14)3-4-11(12)16-13(17)15/h3-4,7,9H,5-6H2,1-2H3,(H2,15,16)
InChIKeyQKNFZGZYMZTOFQ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.54
Rot. Bonds3

About 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile

2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile (PubChem CID 104714701) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
PubChem CID104714701
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile
SMILESCC(C)CCn1c(N)nc2ccc(C#N)cc21
InChIInChI=1S/C13H16N4/c1-9(2)5-6-17-12-7-10(8-14)3-4-11(12)16-13(17)15/h3-4,7,9H,5-6H2,1-2H3,(H2,15,16)
InChIKeyQKNFZGZYMZTOFQ-UHFFFAOYSA-N
XLogP2.54
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715156
methyl 3-(2-amino-6-cyanobenzimidazol-1-yl)propanoate
CID 104714869
2-amino-3-(2-ethoxypropyl)benzimidazole-5-carbonitrile
CID 113477805
2-amino-3-[2-(2-methylphenyl)ethyl]benzimidazole-5-carbonitrile
CID 104715124
2-amino-3-(2-methylpentan-3-yl)benzimidazole-5-carbonitrile
CID 113444535
2-amino-3-(3-cyclopentylpropyl)benzimidazole-5-carbonitrile
CID 106008067
2-(1-chloroethyl)-3-(5-methylhexyl)benzimidazole-5-carbonitrile
CID 104715923
2-amino-3-hexan-2-ylbenzimidazole-5-carbonitrile
CID 104714994
2-amino-3-(2-pyridin-3-ylethyl)benzimidazole-5-carbonitrile
CID 104714857
2-amino-3-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole-5-carbonitrile
CID 106035643
2-(hydroxymethyl)-1-(3-methylbutyl)benzimidazole-5-carbonitrile
CID 68764810
2-amino-3-[(3,4-difluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104714940

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile (CID 104714701) is 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile is CC(C)CCn1c(N)nc2ccc(C#N)cc21.
What is the InChIKey of 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile?
The InChIKey is QKNFZGZYMZTOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-9(2)5-6-17-12-7-10(8-14)3-4-11(12)16-13(17)15/h3-4,7,9H,5-6H2,1-2H3,(H2,15,16).
What are the key properties of 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile?
2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylbutyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104714701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).