N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide

C14H19BrN2O3 — CID 106143939

IUPACN-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC(C)(C)CCBr
InChIInChI=1S/C14H19BrN2O3/c1-10-8-11(17(19)20)4-5-12(10)13(18)16-9-14(2,3)6-7-15/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyFNQZZAXBGODFKS-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.44
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide

N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide (PubChem CID 106143939) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
PubChem CID106143939
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)NCC(C)(C)CCBr
InChIInChI=1S/C14H19BrN2O3/c1-10-8-11(17(19)20)4-5-12(10)13(18)16-9-14(2,3)6-7-15/h4-5,8H,6-7,9H2,1-3H3,(H,16,18)
InChIKeyFNQZZAXBGODFKS-UHFFFAOYSA-N
XLogP3.44
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
CID 107321880
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzamide;hydrochloride
CID 119502547
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
CID 107867842
2-amino-N-(2,2-dimethylbutyl)-5-nitrobenzamide
CID 103464488
N-(5-chloro-2,2-dimethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106144516
N-[[1-(bromomethyl)cyclopropyl]methyl]-2-methyl-4-nitrobenzamide
CID 113313569
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-[1-(bromomethyl)cyclopentyl]-2-methyl-4-nitrobenzamide
CID 114311554
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
N-(4-bromo-2,2-dimethylbutyl)-4-chloro-3-methylbenzamide
CID 114149501
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
CID 114149394
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide (CID 106143939) is N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCC(C)(C)CCBr.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide?
The InChIKey is FNQZZAXBGODFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10-8-11(17(19)20)4-5-12(10)13(18)16-9-14(2,3)6-7-15/h4-5,8H,6-7,9H2,1-3H3,(H,16,18).
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide?
N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide has a molecular weight of 343.22 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 106143939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).