N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide

C13H17ClN2O2 — CID 870541

IUPACN-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide
SMILESCC(C)(C)C(=O)CC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H17ClN2O2/c1-13(2,3)11(17)7-12(18)16-8-4-5-9(14)10(15)6-8/h4-6H,7,15H2,1-3H3,(H,16,18)
InChIKeyNSSCXWVTHCKMIM-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.87
Rot. Bonds3

About N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide

N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide (PubChem CID 870541) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide
PubChem CID870541
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC NameN-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide
SMILESCC(C)(C)C(=O)CC(=O)Nc1ccc(Cl)c(N)c1
InChIInChI=1S/C13H17ClN2O2/c1-13(2,3)11(17)7-12(18)16-8-4-5-9(14)10(15)6-8/h4-6H,7,15H2,1-3H3,(H,16,18)
InChIKeyNSSCXWVTHCKMIM-UHFFFAOYSA-N
XLogP2.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide (CID 870541) is N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide is CC(C)(C)C(=O)CC(=O)Nc1ccc(Cl)c(N)c1.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide?
The InChIKey is NSSCXWVTHCKMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-13(2,3)11(17)7-12(18)16-8-4-5-9(14)10(15)6-8/h4-6H,7,15H2,1-3H3,(H,16,18).
What are the key properties of N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide?
N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide has a molecular weight of 268.74 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-4,4-dimethyl-3-oxopentanamide is sourced from PubChem (CID 870541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).