3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide

C15H21N3O — CID 54934968

IUPAC3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNCc1cccc(C#N)c1
InChIInChI=1S/C15H21N3O/c1-3-18(4-2)15(19)8-9-17-12-14-7-5-6-13(10-14)11-16/h5-7,10,17H,3-4,8-9,12H2,1-2H3
InChIKeyRNQRBLYLYWPHNS-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.91
Rot. Bonds7

About 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide

3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide (PubChem CID 54934968) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide
PubChem CID54934968
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCNCc1cccc(C#N)c1
InChIInChI=1S/C15H21N3O/c1-3-18(4-2)15(19)8-9-17-12-14-7-5-6-13(10-14)11-16/h5-7,10,17H,3-4,8-9,12H2,1-2H3
InChIKeyRNQRBLYLYWPHNS-UHFFFAOYSA-N
XLogP1.91
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-[(3-methylphenyl)methylamino]propanamide
CID 54934589
2-[(3-cyanophenyl)methylcarbamoyl-ethylamino]acetic acid
CID 62312976
3-[(3,4-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 54935720
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
CID 47002374
3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
CID 51100896
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
2-[(3-cyanophenyl)methylamino]-N-methylacetamide
CID 43214956
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
CID 95770853
3-[(3-methylphenyl)methylamino]-N,N-dipropylpropanamide
CID 109019631
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 60925597

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide?
The IUPAC name of 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide (CID 54934968) is 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide is CCN(CC)C(=O)CCNCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide?
The InChIKey is RNQRBLYLYWPHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-3-18(4-2)15(19)8-9-17-12-14-7-5-6-13(10-14)11-16/h5-7,10,17H,3-4,8-9,12H2,1-2H3.
What are the key properties of 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide?
3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide has a molecular weight of 259.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methylamino]-N,N-diethylpropanamide is sourced from PubChem (CID 54934968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).