2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide

C15H22N4O — CID 102624101

IUPAC2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C15H22N4O/c1-4-9-19(11-15(20)18(2)3)13-5-6-14(17)12(10-13)7-8-16/h5-6,10H,4,7,9,11,17H2,1-3H3
InChIKeyYYEDJBQVDLSKAR-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.64
Rot. Bonds6

About 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide

2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide (PubChem CID 102624101) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide
PubChem CID102624101
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide
SMILESCCCN(CC(=O)N(C)C)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C15H22N4O/c1-4-9-19(11-15(20)18(2)3)13-5-6-14(17)12(10-13)7-8-16/h5-6,10H,4,7,9,11,17H2,1-3H3
InChIKeyYYEDJBQVDLSKAR-UHFFFAOYSA-N
XLogP1.64
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide (CID 102624101) is 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide is CCCN(CC(=O)N(C)C)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide?
The InChIKey is YYEDJBQVDLSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-4-9-19(11-15(20)18(2)3)13-5-6-14(17)12(10-13)7-8-16/h5-6,10H,4,7,9,11,17H2,1-3H3.
What are the key properties of 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide?
2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide has a molecular weight of 274.37 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(cyanomethyl)-N-propylanilino]-N,N-dimethylacetamide is sourced from PubChem (CID 102624101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).