3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide

C12H17N3O3 — CID 113449732

IUPAC3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)CC(C)N
InChIInChI=1S/C12H17N3O3/c1-7-4-8(2)11(15(17)18)6-10(7)14-12(16)5-9(3)13/h4,6,9H,5,13H2,1-3H3,(H,14,16)
InChIKeyDTIUMEUKDATOBK-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.89
Rot. Bonds4

About 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide

3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide (PubChem CID 113449732) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
PubChem CID113449732
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)CC(C)N
InChIInChI=1S/C12H17N3O3/c1-7-4-8(2)11(15(17)18)6-10(7)14-12(16)5-9(3)13/h4,6,9H,5,13H2,1-3H3,(H,14,16)
InChIKeyDTIUMEUKDATOBK-UHFFFAOYSA-N
XLogP1.89
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylpentanamide
CID 104757782
2-amino-N-[2-(2,4-dimethyl-5-nitroanilino)-2-oxoethyl]acetamide
CID 104757722
2-(tert-butylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572266
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
2-(2-aminoethoxy)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 104757812
2-(cyclopropylamino)-N-(2,4-dimethyl-5-nitrophenyl)acetamide
CID 115572270
5-bromo-N-(2,4-dimethyl-5-nitrophenyl)pentanamide
CID 103601694
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499176
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide?
The IUPAC name of 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide (CID 113449732) is 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide.
What is the SMILES notation for 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide?
The canonical SMILES for 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)CC(C)N.
What is the InChIKey of 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide?
The InChIKey is DTIUMEUKDATOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-4-8(2)11(15(17)18)6-10(7)14-12(16)5-9(3)13/h4,6,9H,5,13H2,1-3H3,(H,14,16).
What are the key properties of 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide?
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide has a molecular weight of 251.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide is sourced from PubChem (CID 113449732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).