3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide

C17H17N3O — CID 104502015

IUPAC3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide
SMILESCC(CC(=O)Nc1ccccc1C#N)c1ccc(N)cc1
InChIInChI=1S/C17H17N3O/c1-12(13-6-8-15(19)9-7-13)10-17(21)20-16-5-3-2-4-14(16)11-18/h2-9,12H,10,19H2,1H3,(H,20,21)
InChIKeyZOMSGCCOSFXOJE-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.27
Rot. Bonds4

About 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide

3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide (PubChem CID 104502015) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide
PubChem CID104502015
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide
SMILESCC(CC(=O)Nc1ccccc1C#N)c1ccc(N)cc1
InChIInChI=1S/C17H17N3O/c1-12(13-6-8-15(19)9-7-13)10-17(21)20-16-5-3-2-4-14(16)11-18/h2-9,12H,10,19H2,1H3,(H,20,21)
InChIKeyZOMSGCCOSFXOJE-UHFFFAOYSA-N
XLogP3.27
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
N-(2-cyanophenyl)-2-[[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]amino]acetamide
CID 8922928
(2-cyanophenyl)urea
CID 13155570
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028520
N-(2-cyanophenyl)-2-propan-2-ylsulfonylacetamide
CID 63172628
N-(2-cyanophenyl)-2-(methylamino)acetamide
CID 24697085
3-(4-aminophenyl)-N-(2,5-dibromophenyl)butanamide
CID 104502256
N-(2-cyanophenyl)-2-[(1S)-1-phenylethyl]sulfanylacetamide
CID 7937569
3-(4-aminophenyl)-N-(2-hydroxy-5-methylphenyl)butanamide
CID 104502828
2-(2-aminophenyl)-N-(2-cyanophenyl)acetamide
CID 16781296
(2S)-2-amino-N-(2-cyanophenyl)butanamide
CID 79024962

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide?
The IUPAC name of 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide (CID 104502015) is 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide is CC(CC(=O)Nc1ccccc1C#N)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide?
The InChIKey is ZOMSGCCOSFXOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-12(13-6-8-15(19)9-7-13)10-17(21)20-16-5-3-2-4-14(16)11-18/h2-9,12H,10,19H2,1H3,(H,20,21).
What are the key properties of 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide?
3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide has a molecular weight of 279.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-(2-cyanophenyl)butanamide is sourced from PubChem (CID 104502015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).