[cyano(phenyl)methyl]-trimethylazanium

C11H15N2+ — CID 11108915

IUPAC[cyano(phenyl)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(C#N)c1ccccc1
InChIInChI=1S/C11H15N2/c1-13(2,3)11(9-12)10-7-5-4-6-8-10/h4-8,11H,1-3H3/q+1
InChIKeyLBAHRPKPRZKRBD-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.96
Rot. Bonds2

About [cyano(phenyl)methyl]-trimethylazanium

[cyano(phenyl)methyl]-trimethylazanium (PubChem CID 11108915) has the molecular formula C11H15N2+ and a molecular weight of 175.25 g/mol. Its IUPAC name is [cyano(phenyl)methyl]-trimethylazanium.

Molecular Properties

Compound Name[cyano(phenyl)methyl]-trimethylazanium
PubChem CID11108915
Molecular FormulaC11H15N2+
Molecular Weight175.25 g/mol
Exact Mass175.12
IUPAC Name[cyano(phenyl)methyl]-trimethylazanium
SMILESC[N+](C)(C)C(C#N)c1ccccc1
InChIInChI=1S/C11H15N2/c1-13(2,3)11(9-12)10-7-5-4-6-8-10/h4-8,11H,1-3H3/q+1
InChIKeyLBAHRPKPRZKRBD-UHFFFAOYSA-N
XLogP1.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
ethane;2-phenylpropanenitrile
CID 91366777
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
(2S)-2-(methylamino)-2-phenylacetonitrile
CID 28518542
[bromo(phenyl)methyl]-trimethylazanium
CID 174558850
trimethyl(1-phenylethyl)azanium;hydroiodide
CID 126959602
(2R)-2-bromo-2-phenylacetonitrile
CID 40572467
acetonitrile;cumene
CID 141203612
2-phenyl-2-phosphanylacetonitrile
CID 174529677
ethane;2-phenylbutanenitrile
CID 91343198
azane;trimethyl(1-phenylethyl)azanium;chloride
CID 174615232
2-phenylpent-4-ynenitrile
CID 121216433

Frequently Asked Questions

What is the IUPAC name of [cyano(phenyl)methyl]-trimethylazanium?
The IUPAC name of [cyano(phenyl)methyl]-trimethylazanium (CID 11108915) is [cyano(phenyl)methyl]-trimethylazanium.
What is the SMILES notation for [cyano(phenyl)methyl]-trimethylazanium?
The canonical SMILES for [cyano(phenyl)methyl]-trimethylazanium is C[N+](C)(C)C(C#N)c1ccccc1.
What is the InChIKey of [cyano(phenyl)methyl]-trimethylazanium?
The InChIKey is LBAHRPKPRZKRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2/c1-13(2,3)11(9-12)10-7-5-4-6-8-10/h4-8,11H,1-3H3/q+1.
What are the key properties of [cyano(phenyl)methyl]-trimethylazanium?
[cyano(phenyl)methyl]-trimethylazanium has a molecular weight of 175.25 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano(phenyl)methyl]-trimethylazanium is sourced from PubChem (CID 11108915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).