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3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile

C14H20N2O — CID 107659675

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile
SMILESCCNCC(C)COc1cc(C#N)ccc1C
InChIInChI=1S/C14H20N2O/c1-4-16-9-11(2)10-17-14-7-13(8-15)6-5-12(14)3/h5-7,11,16H,4,9-10H2,1-3H3
InChIKeyGAAZOFLQTBIVDK-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.49
Rot. Bonds6

About 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile

3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile (PubChem CID 107659675) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile
PubChem CID107659675
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile
SMILESCCNCC(C)COc1cc(C#N)ccc1C
InChIInChI=1S/C14H20N2O/c1-4-16-9-11(2)10-17-14-7-13(8-15)6-5-12(14)3/h5-7,11,16H,4,9-10H2,1-3H3
InChIKeyGAAZOFLQTBIVDK-UHFFFAOYSA-N
XLogP2.49
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile (CID 107659675) is 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile is CCNCC(C)COc1cc(C#N)ccc1C.
What is the InChIKey of 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile?
The InChIKey is GAAZOFLQTBIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-16-9-11(2)10-17-14-7-13(8-15)6-5-12(14)3/h5-7,11,16H,4,9-10H2,1-3H3.
What are the key properties of 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile?
3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile has a molecular weight of 232.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(ethylamino)-2-methylpropoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107659675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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