3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile

C16H22N2O — CID 63223033

IUPAC3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile
SMILESCc1ccc(C)c(C(=O)C(C)N(C)C(C)CC#N)c1
InChIInChI=1S/C16H22N2O/c1-11-6-7-12(2)15(10-11)16(19)14(4)18(5)13(3)8-9-17/h6-7,10,13-14H,8H2,1-5H3
InChIKeyDGAUFYXBPYTXKN-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.11
Rot. Bonds5

About 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile

3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile (PubChem CID 63223033) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile
PubChem CID63223033
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile
SMILESCc1ccc(C)c(C(=O)C(C)N(C)C(C)CC#N)c1
InChIInChI=1S/C16H22N2O/c1-11-6-7-12(2)15(10-11)16(19)14(4)18(5)13(3)8-9-17/h6-7,10,13-14H,8H2,1-5H3
InChIKeyDGAUFYXBPYTXKN-UHFFFAOYSA-N
XLogP3.11
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(dimethylamino)-1-(2,5-dimethylphenyl)propan-1-one
CID 43794767
1-(2,5-dimethylphenyl)-2-[ethyl(2-methylpropyl)amino]propan-1-one
CID 43795907
N-(1-cyanopropan-2-yl)-5-fluoro-N,2-dimethylbenzamide
CID 63224589
1-(2,5-dimethylphenyl)-2-[2-methoxyethyl(methyl)amino]propan-1-one
CID 61427717
N-(1-cyanopropan-2-yl)-N,5-dimethyl-2-(methylamino)benzamide
CID 63228598
2-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]-N-propan-2-ylacetamide
CID 60681587
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
1-(2,5-dimethylphenyl)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]propan-1-one
CID 62035271
1-(2,5-dimethylphenyl)-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]propan-1-one
CID 63837669
1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
CID 64640081
3-[[2-(2,5-dimethylphenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036198
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile?
The IUPAC name of 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile (CID 63223033) is 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile is Cc1ccc(C)c(C(=O)C(C)N(C)C(C)CC#N)c1.
What is the InChIKey of 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile?
The InChIKey is DGAUFYXBPYTXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-6-7-12(2)15(10-11)16(19)14(4)18(5)13(3)8-9-17/h6-7,10,13-14H,8H2,1-5H3.
What are the key properties of 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile?
3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile has a molecular weight of 258.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile is sourced from PubChem (CID 63223033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).