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

C13H18N2 — CID 116909868

IUPAC3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile
SMILESCc1ccc(C)c(C(CC#N)N(C)C)c1
InChIInChI=1S/C13H18N2/c1-10-5-6-11(2)12(9-10)13(7-8-14)15(3)4/h5-6,9,13H,7H2,1-4H3
InChIKeyMPLJSGYEDIUWOH-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.82
Rot. Bonds3

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

3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile (PubChem CID 116909868) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile
PubChem CID116909868
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile
SMILESCc1ccc(C)c(C(CC#N)N(C)C)c1
InChIInChI=1S/C13H18N2/c1-10-5-6-11(2)12(9-10)13(7-8-14)15(3)4/h5-6,9,13H,7H2,1-4H3
InChIKeyMPLJSGYEDIUWOH-UHFFFAOYSA-N
XLogP2.82
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-(2,5-dimethylphenyl)-N,N-dimethylethanamine
CID 116907390
3-(5-chloro-2-fluorophenyl)-3-(dimethylamino)propanenitrile
CID 116909950
dimethylamino-(2,5-dimethylphenyl)methanol
CID 116909513
1-(2,5-dimethylphenyl)-N,N-dimethyl-2-piperazin-1-ylethanamine
CID 82024010
1-(2,5-dimethylphenyl)-N,N-dimethyl-2-piperidin-4-ylethanamine
CID 116906876
3-amino-2-(2,5-dimethylphenyl)propanenitrile
CID 82503364
4-(2,5-dimethylphenyl)-3-hydroxybutanenitrile
CID 82075422
(3R)-3-amino-3-(2-fluoro-5-methylphenyl)propanenitrile
CID 55275953
3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile
CID 63223033
3-(2-methoxy-5-methylphenyl)-3-(methylamino)propanenitrile
CID 116955091
4-(dimethylamino)-4-(2,3,4-trimethylphenyl)butanenitrile
CID 116910142
(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile?
The IUPAC name of 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile (CID 116909868) is 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile.
What is the SMILES notation for 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile?
The canonical SMILES for 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile is Cc1ccc(C)c(C(CC#N)N(C)C)c1.
What is the InChIKey of 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile?
The InChIKey is MPLJSGYEDIUWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-10-5-6-11(2)12(9-10)13(7-8-14)15(3)4/h5-6,9,13H,7H2,1-4H3.
What are the key properties of 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile?
3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-3-(2,5-dimethylphenyl)propanenitrile is sourced from PubChem (CID 116909868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).