2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide

C13H19N3O2 — CID 106343741

IUPAC2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)Cc1cccc(N)c1)C(N)=O
InChIInChI=1S/C13H19N3O2/c1-8(2)12(13(15)18)16-11(17)7-9-4-3-5-10(14)6-9/h3-6,8,12H,7,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZAWATKJDPZJPLL-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.44
Rot. Bonds5

About 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide

2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide (PubChem CID 106343741) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide
PubChem CID106343741
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)Cc1cccc(N)c1)C(N)=O
InChIInChI=1S/C13H19N3O2/c1-8(2)12(13(15)18)16-11(17)7-9-4-3-5-10(14)6-9/h3-6,8,12H,7,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyZAWATKJDPZJPLL-UHFFFAOYSA-N
XLogP0.44
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanoate
CID 55083996
2-(3-aminophenyl)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 94459377
2-(3-aminophenyl)-N-(4-hydroxy-3-methylbutan-2-yl)acetamide
CID 113484647
2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide
CID 113315006
2-[[2-(3-aminophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 65350441
2-(3-aminophenyl)-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 62499193
2-(3-aminophenyl)-N-[(1R)-1-(2-methylphenyl)ethyl]acetamide
CID 81380692
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-(3-methylphenyl)acetamide
CID 77038382
2-(3-aminophenyl)-N-(1-cyanobutan-2-yl)acetamide
CID 65349834
2-(3-aminophenyl)-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 62499997
2-(3-aminophenyl)-N-(dicyclopropylmethyl)acetamide
CID 55083999
3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid
CID 65349881

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide (CID 106343741) is 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide is CC(C)C(NC(=O)Cc1cccc(N)c1)C(N)=O.
What is the InChIKey of 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide?
The InChIKey is ZAWATKJDPZJPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)12(13(15)18)16-11(17)7-9-4-3-5-10(14)6-9/h3-6,8,12H,7,14H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide?
2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide has a molecular weight of 249.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 106343741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).