2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide

C14H21N3O2 — CID 107329581

IUPAC2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CCc1ccccc1N)C(N)=O
InChIInChI=1S/C14H21N3O2/c1-9(2)13(14(16)19)17-12(18)8-7-10-5-3-4-6-11(10)15/h3-6,9,13H,7-8,15H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyUYXKLRZCPRFZDL-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.83
Rot. Bonds6

About 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide

2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide (PubChem CID 107329581) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
PubChem CID107329581
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)CCc1ccccc1N)C(N)=O
InChIInChI=1S/C14H21N3O2/c1-9(2)13(14(16)19)17-12(18)8-7-10-5-3-4-6-11(10)15/h3-6,9,13H,7-8,15H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyUYXKLRZCPRFZDL-UHFFFAOYSA-N
XLogP0.83
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.83
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-[[2-(2-aminophenyl)acetyl]amino]-3-methylbutanamide
CID 113315006
methyl 2-[3-(2-aminophenyl)propanoylamino]propanoate
CID 107273028
3-(2-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 107273207
2-[3-(2-aminophenyl)propanoylamino]-N-butan-2-ylpropanamide;hydrochloride
CID 120609968
3-(2-aminophenyl)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 107272981
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040
2-[3-(2-aminophenyl)propanoylamino]-N,N-dimethylpropanamide
CID 61466661
3-(2-aminophenyl)-N-(5-hydroxypentan-2-yl)propanamide
CID 107273243
methyl 2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoate;hydrochloride
CID 120609137
3-(2-aminophenyl)-N-[1-(2-chlorophenyl)ethyl]propanamide
CID 107273000
3-(2-aminophenyl)-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 107273267
3-(2-aminophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 107273266

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide?
The IUPAC name of 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide (CID 107329581) is 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide?
The canonical SMILES for 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide is CC(C)C(NC(=O)CCc1ccccc1N)C(N)=O.
What is the InChIKey of 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide?
The InChIKey is UYXKLRZCPRFZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9(2)13(14(16)19)17-12(18)8-7-10-5-3-4-6-11(10)15/h3-6,9,13H,7-8,15H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide?
2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide has a molecular weight of 263.34 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminophenyl)propanoylamino]-3-methylbutanamide is sourced from PubChem (CID 107329581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).