4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide

C14H19Br2NO — CID 114149394

IUPAC4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(C)(C)CCBr)ccc1Br
InChIInChI=1S/C14H19Br2NO/c1-10-8-11(4-5-12(10)16)13(18)17-9-14(2,3)6-7-15/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLJQZZIMQSZMBSO-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.30
Rot. Bonds5

About 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide

4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide (PubChem CID 114149394) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
PubChem CID114149394
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCC(C)(C)CCBr)ccc1Br
InChIInChI=1S/C14H19Br2NO/c1-10-8-11(4-5-12(10)16)13(18)17-9-14(2,3)6-7-15/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLJQZZIMQSZMBSO-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 54.30
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-(4-bromo-2,2-dimethylbutyl)-4-chloro-3-methylbenzamide
CID 114149501
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388
3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
CID 106145102
4-bromo-N-(1-bromo-3-methylpentan-3-yl)-3-methylbenzamide
CID 114153164
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115364776
N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide
CID 106143855
4-bromo-N-ethyl-3-methylbenzamide
CID 18712023
4-bromo-N-(3,3-dimethyl-2-oxobutyl)-3-methylbenzamide
CID 112706643
N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide
CID 107673135
N-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylbenzamide
CID 103899541
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
4-bromo-N-(5-bromo-2,2-dimethylpentyl)benzamide
CID 114149699

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide?
The IUPAC name of 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide (CID 114149394) is 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide?
The canonical SMILES for 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide is Cc1cc(C(=O)NCC(C)(C)CCBr)ccc1Br.
What is the InChIKey of 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide?
The InChIKey is LJQZZIMQSZMBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-10-8-11(4-5-12(10)16)13(18)17-9-14(2,3)6-7-15/h4-5,8H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide?
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide has a molecular weight of 377.12 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide is sourced from PubChem (CID 114149394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).