2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile

C21H27N3O — CID 18933645

IUPAC2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
SMILESCCC(C)(N)c1c(C#N)cccc1OCCN(C)Cc1ccccc1
InChIInChI=1S/C21H27N3O/c1-4-21(2,23)20-18(15-22)11-8-12-19(20)25-14-13-24(3)16-17-9-6-5-7-10-17/h5-12H,4,13-14,16,23H2,1-3H3
InChIKeyAHNZUPHLZQICGG-UHFFFAOYSA-N
MW337.47 g/mol
LogP3.65
Rot. Bonds8

About 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile

2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile (PubChem CID 18933645) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile.

Molecular Properties

Compound Name2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
PubChem CID18933645
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile
SMILESCCC(C)(N)c1c(C#N)cccc1OCCN(C)Cc1ccccc1
InChIInChI=1S/C21H27N3O/c1-4-21(2,23)20-18(15-22)11-8-12-19(20)25-14-13-24(3)16-17-9-6-5-7-10-17/h5-12H,4,13-14,16,23H2,1-3H3
InChIKeyAHNZUPHLZQICGG-UHFFFAOYSA-N
XLogP3.65
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile?
The IUPAC name of 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile (CID 18933645) is 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile.
What is the SMILES notation for 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile?
The canonical SMILES for 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile is CCC(C)(N)c1c(C#N)cccc1OCCN(C)Cc1ccccc1.
What is the InChIKey of 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile?
The InChIKey is AHNZUPHLZQICGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-4-21(2,23)20-18(15-22)11-8-12-19(20)25-14-13-24(3)16-17-9-6-5-7-10-17/h5-12H,4,13-14,16,23H2,1-3H3.
What are the key properties of 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile?
2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile has a molecular weight of 337.47 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutan-2-yl)-3-[2-[benzyl(methyl)amino]ethoxy]benzonitrile is sourced from PubChem (CID 18933645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).