3-amino-2-(2,5-dimethylphenyl)propanenitrile

C11H14N2 — CID 82503364

IUPAC3-amino-2-(2,5-dimethylphenyl)propanenitrile
SMILESCc1ccc(C)c(C(C#N)CN)c1
InChIInChI=1S/C11H14N2/c1-8-3-4-9(2)11(5-8)10(6-12)7-13/h3-5,10H,6,12H2,1-2H3
InChIKeyKEMLIJLFQWEAJU-UHFFFAOYSA-N
MW174.25 g/mol
LogP1.87
Rot. Bonds2

About 3-amino-2-(2,5-dimethylphenyl)propanenitrile

3-amino-2-(2,5-dimethylphenyl)propanenitrile (PubChem CID 82503364) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 3-amino-2-(2,5-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name3-amino-2-(2,5-dimethylphenyl)propanenitrile
PubChem CID82503364
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name3-amino-2-(2,5-dimethylphenyl)propanenitrile
SMILESCc1ccc(C)c(C(C#N)CN)c1
InChIInChI=1S/C11H14N2/c1-8-3-4-9(2)11(5-8)10(6-12)7-13/h3-5,10H,6,12H2,1-2H3
InChIKeyKEMLIJLFQWEAJU-UHFFFAOYSA-N
XLogP1.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-2-(2,4-dimethylphenyl)propanenitrile
CID 82503365
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
2-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)propanenitrile
CID 82140092
3-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)propanenitrile
CID 82139465
4-(2,4-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137872
2-(2,5-dimethylphenyl)-5-phenoxypentanenitrile
CID 82137856
3-amino-2-(2,5-dimethylphenyl)propan-1-ol
CID 82280728
1-(2,5-dimethylphenyl)propane-1,3-diamine
CID 116932732
3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile
CID 116909868
2-(2,5-dimethylphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82077390
3-[3-amino-2-(2,5-dimethylphenyl)propyl]benzonitrile
CID 82140987
1-(2,5-dimethylphenyl)ethanamine
CID 4991344

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,5-dimethylphenyl)propanenitrile?
The IUPAC name of 3-amino-2-(2,5-dimethylphenyl)propanenitrile (CID 82503364) is 3-amino-2-(2,5-dimethylphenyl)propanenitrile.
What is the SMILES notation for 3-amino-2-(2,5-dimethylphenyl)propanenitrile?
The canonical SMILES for 3-amino-2-(2,5-dimethylphenyl)propanenitrile is Cc1ccc(C)c(C(C#N)CN)c1.
What is the InChIKey of 3-amino-2-(2,5-dimethylphenyl)propanenitrile?
The InChIKey is KEMLIJLFQWEAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-8-3-4-9(2)11(5-8)10(6-12)7-13/h3-5,10H,6,12H2,1-2H3.
What are the key properties of 3-amino-2-(2,5-dimethylphenyl)propanenitrile?
3-amino-2-(2,5-dimethylphenyl)propanenitrile has a molecular weight of 174.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,5-dimethylphenyl)propanenitrile is sourced from PubChem (CID 82503364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).