3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile

C17H24N2O2 — CID 60691394

IUPAC3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCOc1ccc(C(C)=O)cc1CN(CCC#N)CC(C)C
InChIInChI=1S/C17H24N2O2/c1-13(2)11-19(9-5-8-18)12-16-10-15(14(3)20)6-7-17(16)21-4/h6-7,10,13H,5,9,11-12H2,1-4H3
InChIKeyWOJYOZZDVHYBEL-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.27
Rot. Bonds8

About 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile

3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile (PubChem CID 60691394) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile
PubChem CID60691394
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCOc1ccc(C(C)=O)cc1CN(CCC#N)CC(C)C
InChIInChI=1S/C17H24N2O2/c1-13(2)11-19(9-5-8-18)12-16-10-15(14(3)20)6-7-17(16)21-4/h6-7,10,13H,5,9,11-12H2,1-4H3
InChIKeyWOJYOZZDVHYBEL-UHFFFAOYSA-N
XLogP3.27
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl-tris(2-cyanoethyl)phosphanium
CID 2776749
4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
CID 106787943
2-[(5-acetyl-2-methoxyphenyl)methyl-(2-amino-2-oxoethyl)amino]acetamide
CID 62923869
1-[3-[[3-hydroxybutyl(methyl)amino]methyl]-4-methoxyphenyl]ethanone
CID 115665994
1-[3-[[2-hydroxyethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]ethanone
CID 60691475
3-amino-N-(2-cyanoethyl)-4-methoxy-N-(2-methylpropyl)benzamide
CID 61116424
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
1-[3-[[ethyl(2-methylpropyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 43788374
[3-[[2-(dimethylamino)ethyl-(2-methylpropyl)amino]methyl]-4-methoxyphenyl]methanol
CID 62019689
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[4-methoxy-3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]ethanone
CID 63965306

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile (CID 60691394) is 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile is COc1ccc(C(C)=O)cc1CN(CCC#N)CC(C)C.
What is the InChIKey of 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The InChIKey is WOJYOZZDVHYBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(2)11-19(9-5-8-18)12-16-10-15(14(3)20)6-7-17(16)21-4/h6-7,10,13H,5,9,11-12H2,1-4H3.
What are the key properties of 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile?
3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile has a molecular weight of 288.39 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-methoxyphenyl)methyl-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 60691394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).