(2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile

C12H16N2 — CID 30115564

IUPAC(2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile
SMILESCc1cc(C)c([C@](C)(N)C#N)c(C)c1
InChIInChI=1S/C12H16N2/c1-8-5-9(2)11(10(3)6-8)12(4,14)7-13/h5-6H,14H2,1-4H3/t12-/m1/s1
InChIKeyFICYJXUAYDLFFI-GFCCVEGCSA-N
MW188.27 g/mol
LogP2.31
Rot. Bonds1

About (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile

(2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile (PubChem CID 30115564) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile
PubChem CID30115564
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name(2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile
SMILESCc1cc(C)c([C@](C)(N)C#N)c(C)c1
InChIInChI=1S/C12H16N2/c1-8-5-9(2)11(10(3)6-8)12(4,14)7-13/h5-6H,14H2,1-4H3/t12-/m1/s1
InChIKeyFICYJXUAYDLFFI-GFCCVEGCSA-N
XLogP2.31
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile?
The IUPAC name of (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile (CID 30115564) is (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile.
What is the SMILES notation for (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile?
The canonical SMILES for (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile is Cc1cc(C)c([C@](C)(N)C#N)c(C)c1.
What is the InChIKey of (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile?
The InChIKey is FICYJXUAYDLFFI-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16N2/c1-8-5-9(2)11(10(3)6-8)12(4,14)7-13/h5-6H,14H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile?
(2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile has a molecular weight of 188.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2,4,6-trimethylphenyl)propanenitrile is sourced from PubChem (CID 30115564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).