N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide

C14H20N2O4 — CID 103772956

IUPACN-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide
SMILESCC(C)(CCO)CNC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-14(2,6-7-17)10-15-13(18)9-11-4-3-5-12(8-11)16(19)20/h3-5,8,17H,6-7,9-10H2,1-2H3,(H,15,18)
InChIKeyXKXDWSFKOVNJAC-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.66
Rot. Bonds7

About N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide

N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide (PubChem CID 103772956) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide
PubChem CID103772956
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide
SMILESCC(C)(CCO)CNC(=O)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-14(2,6-7-17)10-15-13(18)9-11-4-3-5-12(8-11)16(19)20/h3-5,8,17H,6-7,9-10H2,1-2H3,(H,15,18)
InChIKeyXKXDWSFKOVNJAC-UHFFFAOYSA-N
XLogP1.66
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.66
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-(2-amino-2-methylpropyl)-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119628240
N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-methylphenyl)acetamide
CID 103772365
N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-methoxyphenyl)acetamide
CID 103772274
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-(3-nitrophenyl)acetamide
CID 103840058
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103772913
N-(5-hydroxy-2,2-dimethylpentyl)-2-(3-methylphenyl)acetamide
CID 103899612
2-(3-nitrophenyl)-N-prop-2-ynylacetamide
CID 115649182
sodium 2-(3-nitrophenyl)acetate
CID 20571503
N-[(2-methylpropan-2-yl)oxy]-2-(3-nitrophenyl)acetamide
CID 90891975
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991
N-[2-(ethylamino)ethyl]-2-(3-nitrophenyl)acetamide;hydrochloride
CID 119507081
N-(4-bromo-2,2-dimethylbutyl)-2-(3-methylphenyl)acetamide
CID 114149387

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide (CID 103772956) is N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide is CC(C)(CCO)CNC(=O)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide?
The InChIKey is XKXDWSFKOVNJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,6-7-17)10-15-13(18)9-11-4-3-5-12(8-11)16(19)20/h3-5,8,17H,6-7,9-10H2,1-2H3,(H,15,18).
What are the key properties of N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide?
N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide has a molecular weight of 280.32 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylbutyl)-2-(3-nitrophenyl)acetamide is sourced from PubChem (CID 103772956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).