N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide

C14H20BrNO — CID 115364776

IUPACN-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CBr)cc1C
InChIInChI=1S/C14H20BrNO/c1-10-5-6-12(7-11(10)2)13(17)16-9-14(3,4)8-15/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyGGUKTPCEXGCFDJ-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.45
Rot. Bonds4

About N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide

N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide (PubChem CID 115364776) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
PubChem CID115364776
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CBr)cc1C
InChIInChI=1S/C14H20BrNO/c1-10-5-6-12(7-11(10)2)13(17)16-9-14(3,4)8-15/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyGGUKTPCEXGCFDJ-UHFFFAOYSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936
N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide
CID 107673135
N-(3-amino-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115365610
N-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylbenzamide
CID 103899541
N-(3-bromo-2,2-dimethylpropyl)-3,5-dimethylbenzamide
CID 115364940
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
N-(4-bromo-2,2-dimethylbutyl)-4-chloro-3-methylbenzamide
CID 114149501
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
CID 114149394
3,4-dimethyl-N-(2-methyl-2-phenylpropyl)benzamide
CID 113090275
N-(2-amino-2-ethylbutyl)-3,4-dimethylbenzamide
CID 81484563
3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
CID 106145102

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide?
The IUPAC name of N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide (CID 115364776) is N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide.
What is the SMILES notation for N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide?
The canonical SMILES for N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCC(C)(C)CBr)cc1C.
What is the InChIKey of N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide?
The InChIKey is GGUKTPCEXGCFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10-5-6-12(7-11(10)2)13(17)16-9-14(3,4)8-15/h5-7H,8-9H2,1-4H3,(H,16,17).
What are the key properties of N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide?
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide has a molecular weight of 298.22 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide is sourced from PubChem (CID 115364776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).