2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile

C12H16N2O — CID 116851070

IUPAC2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
SMILESCOc1cc(C)c(C(N)C#N)c(C)c1C
InChIInChI=1S/C12H16N2O/c1-7-5-11(15-4)8(2)9(3)12(7)10(14)6-13/h5,10H,14H2,1-4H3
InChIKeyHPHTUXAZDSINGE-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.14
Rot. Bonds2

About 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile

2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile (PubChem CID 116851070) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
PubChem CID116851070
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
SMILESCOc1cc(C)c(C(N)C#N)c(C)c1C
InChIInChI=1S/C12H16N2O/c1-7-5-11(15-4)8(2)9(3)12(7)10(14)6-13/h5,10H,14H2,1-4H3
InChIKeyHPHTUXAZDSINGE-UHFFFAOYSA-N
XLogP2.14
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 95423636
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetaldehyde
CID 116939106
2-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116851197
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyrimidin-2-ylacetonitrile
CID 116833524
methyl 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetate
CID 116856970
2-amino-2-(2,4,6-trimethoxyphenyl)acetonitrile
CID 43344273
2-amino-2-(5-chloro-4-methoxy-2-methylphenyl)acetonitrile
CID 116851014
(2R)-2-amino-2-(3,4,5-trimethoxyphenyl)acetonitrile
CID 28701279
2-(4-methoxy-2,3,6-trimethylphenyl)-2-pyridazin-3-ylacetonitrile
CID 116833233
5-amino-2-(4-methoxy-2,3,6-trimethylphenyl)heptan-4-ol
CID 83939390
methyl 3-amino-3-(4-methoxy-2,3,6-trimethylphenyl)propanoate
CID 116940176
5-amino-2-(4-methoxy-2,3,6-trimethylphenyl)octan-4-ol
CID 83939393

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile?
The IUPAC name of 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile (CID 116851070) is 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile.
What is the SMILES notation for 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile?
The canonical SMILES for 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile is COc1cc(C)c(C(N)C#N)c(C)c1C.
What is the InChIKey of 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile?
The InChIKey is HPHTUXAZDSINGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-7-5-11(15-4)8(2)9(3)12(7)10(14)6-13/h5,10H,14H2,1-4H3.
What are the key properties of 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile?
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile is sourced from PubChem (CID 116851070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).