2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide

C15H21N3O — CID 54978960

IUPAC2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)Cc1cccc(C#N)c1
InChIInChI=1S/C15H21N3O/c1-4-8-18(12-15(19)17(2)3)11-14-7-5-6-13(9-14)10-16/h5-7,9H,4,8,11-12H2,1-3H3
InChIKeyWZNYGXBLCUUSQU-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.86
Rot. Bonds6

About 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide

2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide (PubChem CID 54978960) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
PubChem CID54978960
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)Cc1cccc(C#N)c1
InChIInChI=1S/C15H21N3O/c1-4-8-18(12-15(19)17(2)3)11-14-7-5-6-13(9-14)10-16/h5-7,9H,4,8,11-12H2,1-3H3
InChIKeyWZNYGXBLCUUSQU-UHFFFAOYSA-N
XLogP1.86
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-cyano-N-[2-(dimethylamino)-2-oxoethyl]-N-propylbenzamide
CID 47356566
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
2-[(4-cyanophenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 60968945
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 106788123
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]benzonitrile
CID 20628499
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
N,N-dibenzylpropan-1-amine;3-methylbenzonitrile
CID 143178266

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide (CID 54978960) is 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)Cc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide?
The InChIKey is WZNYGXBLCUUSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-4-8-18(12-15(19)17(2)3)11-14-7-5-6-13(9-14)10-16/h5-7,9H,4,8,11-12H2,1-3H3.
What are the key properties of 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide?
2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide has a molecular weight of 259.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl-propylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 54978960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).