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

C14H19BrClNO — CID 114149388

IUPACN-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CCBr)cc1Cl
InChIInChI=1S/C14H19BrClNO/c1-10-4-5-11(8-12(10)16)13(18)17-9-14(2,3)6-7-15/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLJLCQJGVDIPOCV-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.19
Rot. Bonds5

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

N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide (PubChem CID 114149388) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
PubChem CID114149388
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(C)(C)CCBr)cc1Cl
InChIInChI=1S/C14H19BrClNO/c1-10-4-5-11(8-12(10)16)13(18)17-9-14(2,3)6-7-15/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLJLCQJGVDIPOCV-UHFFFAOYSA-N
XLogP4.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.19
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
4-bromo-N-(4-bromo-2,2-dimethylbutyl)-3-methylbenzamide
CID 114149394
N-(4-bromo-2,2-dimethylbutyl)-3-chlorobenzamide
CID 106143855
3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
CID 106145102
N-(3-bromo-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115364776
N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 106145651
N-(3-bromo-2,2-dimethylpropyl)-3-hydroxy-4-methylbenzamide
CID 115364936
N-(4-bromo-2,2-dimethylbutyl)-2-chloro-5-hydroxybenzamide
CID 106143650
N-(5-hydroxy-2,2-dimethylpentyl)-3,4-dimethylbenzamide
CID 103899541
N-(3-amino-2,2-dimethylpropyl)-3,4-dimethylbenzamide
CID 115365610
N-(3-bromo-2,2-dimethylpropyl)-4-hydroxy-3-methylbenzamide
CID 107673135
3-[(3-chloro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 63194263

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide (CID 114149388) is N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)NCC(C)(C)CCBr)cc1Cl.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide?
The InChIKey is LJLCQJGVDIPOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-10-4-5-11(8-12(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 N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide?
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide has a molecular weight of 332.67 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide is sourced from PubChem (CID 114149388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).