4-amino-2,6-diethylbenzonitrile

C11H14N2 — CID 25067369

IUPAC4-amino-2,6-diethylbenzonitrile
SMILESCCc1cc(N)cc(CC)c1C#N
InChIInChI=1S/C11H14N2/c1-3-8-5-10(13)6-9(4-2)11(8)7-12/h5-6H,3-4,13H2,1-2H3
InChIKeyMEBZCJQSHLJQPC-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.27
Rot. Bonds2

About 4-amino-2,6-diethylbenzonitrile

4-amino-2,6-diethylbenzonitrile (PubChem CID 25067369) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-amino-2,6-diethylbenzonitrile.

Molecular Properties

Compound Name4-amino-2,6-diethylbenzonitrile
PubChem CID25067369
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-amino-2,6-diethylbenzonitrile
SMILESCCc1cc(N)cc(CC)c1C#N
InChIInChI=1S/C11H14N2/c1-3-8-5-10(13)6-9(4-2)11(8)7-12/h5-6H,3-4,13H2,1-2H3
InChIKeyMEBZCJQSHLJQPC-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,6-diethylbenzonitrile?
The IUPAC name of 4-amino-2,6-diethylbenzonitrile (CID 25067369) is 4-amino-2,6-diethylbenzonitrile.
What is the SMILES notation for 4-amino-2,6-diethylbenzonitrile?
The canonical SMILES for 4-amino-2,6-diethylbenzonitrile is CCc1cc(N)cc(CC)c1C#N.
What is the InChIKey of 4-amino-2,6-diethylbenzonitrile?
The InChIKey is MEBZCJQSHLJQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-3-8-5-10(13)6-9(4-2)11(8)7-12/h5-6H,3-4,13H2,1-2H3.
What are the key properties of 4-amino-2,6-diethylbenzonitrile?
4-amino-2,6-diethylbenzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,6-diethylbenzonitrile is sourced from PubChem (CID 25067369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).