2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide

C13H17N3O — CID 65349834

IUPAC2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide
SMILESCCC(CC#N)NC(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H17N3O/c1-2-12(6-7-14)16-13(17)9-10-4-3-5-11(15)8-10/h3-5,8,12H,2,6,9,15H2,1H3,(H,16,17)
InChIKeyUWWVREDCNWVMAL-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.62
Rot. Bonds5

About 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide

2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide (PubChem CID 65349834) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide
PubChem CID65349834
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide
SMILESCCC(CC#N)NC(=O)Cc1cccc(N)c1
InChIInChI=1S/C13H17N3O/c1-2-12(6-7-14)16-13(17)9-10-4-3-5-11(15)8-10/h3-5,8,12H,2,6,9,15H2,1H3,(H,16,17)
InChIKeyUWWVREDCNWVMAL-UHFFFAOYSA-N
XLogP1.62
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.62
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

N-(1-cyanobutan-2-yl)-2-(2-methylphenyl)acetamide
CID 62645818
2-(3-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63221975
2-(3-aminophenyl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 94459377
2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide
CID 106343741
2-(3-chlorophenyl)-N-hex-5-yn-3-ylacetamide
CID 115647113
2-(3-aminophenyl)-N-(3-cyanopropyl)acetamide
CID 65349832
N-(1-cyanobutan-2-yl)-2-(2,4,6-trimethylphenyl)acetamide
CID 22075936
N-(1-chlorobutan-2-yl)-2-(3-hydroxyphenyl)acetamide
CID 114294400
2-(3-aminophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)acetamide
CID 113484647
N-(1-cyanopropyl)-2-(3-fluorophenyl)acetamide
CID 61119665
N-(1-aminobutan-2-yl)-2-(3-bromophenyl)acetamide
CID 65193942
2-[[2-(3-aminophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 65350441

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide?
The IUPAC name of 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide (CID 65349834) is 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide.
What is the SMILES notation for 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide?
The canonical SMILES for 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide is CCC(CC#N)NC(=O)Cc1cccc(N)c1.
What is the InChIKey of 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide?
The InChIKey is UWWVREDCNWVMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-12(6-7-14)16-13(17)9-10-4-3-5-11(15)8-10/h3-5,8,12H,2,6,9,15H2,1H3,(H,16,17).
What are the key properties of 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide?
2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide has a molecular weight of 231.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide is sourced from PubChem (CID 65349834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).