3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide

C14H19N3O — CID 61114933

IUPAC3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide
SMILESCC(C#N)CN(C)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C14H19N3O/c1-11(9-15)10-17(2)14(18)8-5-12-3-6-13(16)7-4-12/h3-4,6-7,11H,5,8,10,16H2,1-2H3
InChIKeyQWRWKESXGLFIGC-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.82
Rot. Bonds5

About 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide

3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide (PubChem CID 61114933) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide
PubChem CID61114933
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide
SMILESCC(C#N)CN(C)C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C14H19N3O/c1-11(9-15)10-17(2)14(18)8-5-12-3-6-13(16)7-4-12/h3-4,6-7,11H,5,8,10,16H2,1-2H3
InChIKeyQWRWKESXGLFIGC-UHFFFAOYSA-N
XLogP1.82
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
CID 55258212
N-(2-cyanopropyl)-3-(furan-2-yl)-N-methylpropanamide
CID 55207585
2-(4-aminophenyl)-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 80556874
3-(4-aminophenyl)-N-(2-cyanoethyl)-N-(2-methylpropyl)propanamide
CID 61114533
3-(3-aminophenoxy)-N-(2-cyanopropyl)-N-methylpropanamide
CID 61116829
N-[(2R)-2-cyanopropyl]-N-ethyl-3-(4-fluorophenyl)propanamide
CID 94822045
N-(2-hydroxypropyl)-N-methyl-3-(4-methylphenyl)propanamide
CID 55061165
4-[3-(4-aminophenyl)propanoyl-methylamino]butanoic acid
CID 115341281
N-(2-cyanopropyl)-4-hydroxy-N-methylpentanamide
CID 79204539
4-(bromomethyl)-N-(2-cyanopropyl)-N-methylbenzamide
CID 102851359
N-(2-cyanopropyl)-N-methyl-2-naphthalen-2-ylacetamide
CID 47402323
2-[2-(aminomethyl)phenyl]-N-(2-cyanopropyl)-N-methylacetamide
CID 81318252

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide (CID 61114933) is 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide is CC(C#N)CN(C)C(=O)CCc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide?
The InChIKey is QWRWKESXGLFIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11(9-15)10-17(2)14(18)8-5-12-3-6-13(16)7-4-12/h3-4,6-7,11H,5,8,10,16H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide?
3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide has a molecular weight of 245.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(2-cyanopropyl)-N-methylpropanamide is sourced from PubChem (CID 61114933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).