3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile

C17H27N3 — CID 115995032

IUPAC3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile
SMILESCCNC(CC)c1ccccc1N(CC)CC(C)C#N
InChIInChI=1S/C17H27N3/c1-5-16(19-6-2)15-10-8-9-11-17(15)20(7-3)13-14(4)12-18/h8-11,14,16,19H,5-7,13H2,1-4H3
InChIKeyOXQNASSMYOOSRJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.73
Rot. Bonds8

About 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile

3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile (PubChem CID 115995032) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile
PubChem CID115995032
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile
SMILESCCNC(CC)c1ccccc1N(CC)CC(C)C#N
InChIInChI=1S/C17H27N3/c1-5-16(19-6-2)15-10-8-9-11-17(15)20(7-3)13-14(4)12-18/h8-11,14,16,19H,5-7,13H2,1-4H3
InChIKeyOXQNASSMYOOSRJ-UHFFFAOYSA-N
XLogP3.73
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile?
The IUPAC name of 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile (CID 115995032) is 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile is CCNC(CC)c1ccccc1N(CC)CC(C)C#N.
What is the InChIKey of 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile?
The InChIKey is OXQNASSMYOOSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-5-16(19-6-2)15-10-8-9-11-17(15)20(7-3)13-14(4)12-18/h8-11,14,16,19H,5-7,13H2,1-4H3.
What are the key properties of 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile?
3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile has a molecular weight of 273.42 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-2-[1-(ethylamino)propyl]anilino]-2-methylpropanenitrile is sourced from PubChem (CID 115995032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).