3-(diethylamino)-4-methylbenzonitrile

C12H16N2 — CID 79687920

IUPAC3-(diethylamino)-4-methylbenzonitrile
SMILESCCN(CC)c1cc(C#N)ccc1C
InChIInChI=1S/C12H16N2/c1-4-14(5-2)12-8-11(9-13)7-6-10(12)3/h6-8H,4-5H2,1-3H3
InChIKeyJSJOUUDXRWCABG-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.71
Rot. Bonds3

About 3-(diethylamino)-4-methylbenzonitrile

3-(diethylamino)-4-methylbenzonitrile (PubChem CID 79687920) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-(diethylamino)-4-methylbenzonitrile.

Molecular Properties

Compound Name3-(diethylamino)-4-methylbenzonitrile
PubChem CID79687920
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name3-(diethylamino)-4-methylbenzonitrile
SMILESCCN(CC)c1cc(C#N)ccc1C
InChIInChI=1S/C12H16N2/c1-4-14(5-2)12-8-11(9-13)7-6-10(12)3/h6-8H,4-5H2,1-3H3
InChIKeyJSJOUUDXRWCABG-UHFFFAOYSA-N
XLogP2.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-4-methylbenzonitrile?
The IUPAC name of 3-(diethylamino)-4-methylbenzonitrile (CID 79687920) is 3-(diethylamino)-4-methylbenzonitrile.
What is the SMILES notation for 3-(diethylamino)-4-methylbenzonitrile?
The canonical SMILES for 3-(diethylamino)-4-methylbenzonitrile is CCN(CC)c1cc(C#N)ccc1C.
What is the InChIKey of 3-(diethylamino)-4-methylbenzonitrile?
The InChIKey is JSJOUUDXRWCABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-4-14(5-2)12-8-11(9-13)7-6-10(12)3/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-(diethylamino)-4-methylbenzonitrile?
3-(diethylamino)-4-methylbenzonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-4-methylbenzonitrile is sourced from PubChem (CID 79687920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).