2-(hex-5-ynylamino)-3-methylbenzonitrile

C14H16N2 — CID 106213521

IUPAC2-(hex-5-ynylamino)-3-methylbenzonitrile
SMILESC#CCCCCNc1c(C)cccc1C#N
InChIInChI=1S/C14H16N2/c1-3-4-5-6-10-16-14-12(2)8-7-9-13(14)11-15/h1,7-9,16H,4-6,10H2,2H3
InChIKeyRCDYABFLYFDZQQ-UHFFFAOYSA-N
MW212.30 g/mol
LogP3.08
Rot. Bonds5

About 2-(hex-5-ynylamino)-3-methylbenzonitrile

2-(hex-5-ynylamino)-3-methylbenzonitrile (PubChem CID 106213521) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is 2-(hex-5-ynylamino)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(hex-5-ynylamino)-3-methylbenzonitrile
PubChem CID106213521
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name2-(hex-5-ynylamino)-3-methylbenzonitrile
SMILESC#CCCCCNc1c(C)cccc1C#N
InChIInChI=1S/C14H16N2/c1-3-4-5-6-10-16-14-12(2)8-7-9-13(14)11-15/h1,7-9,16H,4-6,10H2,2H3
InChIKeyRCDYABFLYFDZQQ-UHFFFAOYSA-N
XLogP3.08
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hex-5-ynylamino)-3-methylbenzonitrile?
The IUPAC name of 2-(hex-5-ynylamino)-3-methylbenzonitrile (CID 106213521) is 2-(hex-5-ynylamino)-3-methylbenzonitrile.
What is the SMILES notation for 2-(hex-5-ynylamino)-3-methylbenzonitrile?
The canonical SMILES for 2-(hex-5-ynylamino)-3-methylbenzonitrile is C#CCCCCNc1c(C)cccc1C#N.
What is the InChIKey of 2-(hex-5-ynylamino)-3-methylbenzonitrile?
The InChIKey is RCDYABFLYFDZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2/c1-3-4-5-6-10-16-14-12(2)8-7-9-13(14)11-15/h1,7-9,16H,4-6,10H2,2H3.
What are the key properties of 2-(hex-5-ynylamino)-3-methylbenzonitrile?
2-(hex-5-ynylamino)-3-methylbenzonitrile has a molecular weight of 212.30 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-ynylamino)-3-methylbenzonitrile is sourced from PubChem (CID 106213521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).