3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide

C13H18ClN3O3 — CID 104668230

IUPAC3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
SMILESCCCC(N)CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18ClN3O3/c1-3-4-9(15)6-13(18)16-11-7-10(14)12(17(19)20)5-8(11)2/h5,7,9H,3-4,6,15H2,1-2H3,(H,16,18)
InChIKeyMNERQLXOWUKCRM-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.01
Rot. Bonds6

About 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide

3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide (PubChem CID 104668230) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide.

Molecular Properties

Compound Name3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
PubChem CID104668230
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
SMILESCCCC(N)CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H18ClN3O3/c1-3-4-9(15)6-13(18)16-11-7-10(14)12(17(19)20)5-8(11)2/h5,7,9H,3-4,6,15H2,1-2H3,(H,16,18)
InChIKeyMNERQLXOWUKCRM-UHFFFAOYSA-N
XLogP3.01
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.01
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'}

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Related Compounds

N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide
CID 17102172
3-amino-N-(2,5-dichloro-4-methylphenyl)hexanamide
CID 104727161
3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)-2-methylpropanamide
CID 113439011
2-(tert-butylamino)-N-(5-chloro-2-methyl-4-nitrophenyl)acetamide
CID 104668148
7-amino-N-(5-chloro-2-methyl-4-nitrophenyl)heptanamide
CID 104668158
N-(5-chloro-2-methyl-4-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 104668375
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
N-(5-chloro-2-methyl-4-nitrophenyl)-2-(4-chlorophenoxy)acetamide
CID 2908402
N-(5-chloro-2-methyl-4-nitrophenyl)-2-(4-ethylphenoxy)acetamide
CID 17102201
N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
N-(5-chloro-2-methyl-4-nitrophenyl)-4-ethylbenzamide
CID 17102186

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide?
The IUPAC name of 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide (CID 104668230) is 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide.
What is the SMILES notation for 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide?
The canonical SMILES for 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide is CCCC(N)CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide?
The InChIKey is MNERQLXOWUKCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-3-4-9(15)6-13(18)16-11-7-10(14)12(17(19)20)5-8(11)2/h5,7,9H,3-4,6,15H2,1-2H3,(H,16,18).
What are the key properties of 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide?
3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide has a molecular weight of 299.76 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-chloro-2-methyl-4-nitrophenyl)hexanamide is sourced from PubChem (CID 104668230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).