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

C13H19N3O2 — CID 113315006

IUPAC2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)Cc1ccccc1N)C(N)=O
InChIInChI=1S/C13H19N3O2/c1-8(2)12(13(15)18)16-11(17)7-9-5-3-4-6-10(9)14/h3-6,8,12H,7,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyQFQASCGPTHFCTK-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.44
Rot. Bonds5

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

2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide (PubChem CID 113315006) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide
PubChem CID113315006
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)Cc1ccccc1N)C(N)=O
InChIInChI=1S/C13H19N3O2/c1-8(2)12(13(15)18)16-11(17)7-9-5-3-4-6-10(9)14/h3-6,8,12H,7,14H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyQFQASCGPTHFCTK-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

2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
CID 107329581
2-(2-aminophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 43498574
2-[[2-(3-aminophenyl)acetyl]amino]-3-methylbutanamide
CID 106343741
2-[(2-aminophenyl)methylsulfonylamino]-3-methylbutanamide
CID 106343817
2-[[2-(2-aminophenyl)acetyl]amino]-N-ethylpropanamide
CID 43574376
2-[(2-anilinoacetyl)amino]-3-methylbutanamide
CID 113248506
2-(2-aminophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 61102579
2-(2-aminophenyl)-N-methylacetamide
CID 16772909
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
2-(2-aminophenyl)-N-[1-(4-bromophenyl)ethyl]acetamide
CID 61118326
methyl 2-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-methylbutanoate
CID 81321719
2-(2-aminophenyl)-N-[1-(5-methylfuran-2-yl)ethyl]acetamide
CID 61138769

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide?
The IUPAC name of 2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide (CID 113315006) is 2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide.
What is the SMILES notation for 2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide?
The canonical SMILES for 2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide is CC(C)C(NC(=O)Cc1ccccc1N)C(N)=O.
What is the InChIKey of 2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide?
The InChIKey is QFQASCGPTHFCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)12(13(15)18)16-11(17)7-9-5-3-4-6-10(9)14/h3-6,8,12H,7,14H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 2-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide?
2-[[2-(2-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-(2-aminophenyl)acetyl]amino]-3-methylbutanamide is sourced from PubChem (CID 113315006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).