N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide

C14H20N2O4 — CID 103772472

IUPACN-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-10-4-5-11(8-12(10)16(19)20)13(18)15-9-14(2,3)6-7-17/h4-5,8,17H,6-7,9H2,1-3H3,(H,15,18)
InChIKeyXDVNXDODVFUCAH-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.04
Rot. Bonds6

About N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide

N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide (PubChem CID 103772472) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
PubChem CID103772472
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CCO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-10-4-5-11(8-12(10)16(19)20)13(18)15-9-14(2,3)6-7-17/h4-5,8,17H,6-7,9H2,1-3H3,(H,15,18)
InChIKeyXDVNXDODVFUCAH-UHFFFAOYSA-N
XLogP2.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.04
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-(2,3-dihydroxy-2-methylpropyl)-4-methyl-3-nitrobenzamide
CID 66171481
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
N-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylbenzamide
CID 103899541
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(1-bromo-2-methylpropan-2-yl)-4-methyl-3-nitrobenzamide
CID 113274084
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide (CID 103772472) is N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCC(C)(C)CCO)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide?
The InChIKey is XDVNXDODVFUCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10-4-5-11(8-12(10)16(19)20)13(18)15-9-14(2,3)6-7-17/h4-5,8,17H,6-7,9H2,1-3H3,(H,15,18).
What are the key properties of N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide?
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.04, 6 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)-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 103772472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).