3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide

C14H19Br2NO — CID 107157706

IUPAC3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(Br)CC(C)C)cc1Br
InChIInChI=1S/C14H19Br2NO/c1-9(2)6-12(15)8-17-14(18)11-5-4-10(3)13(16)7-11/h4-5,7,9,12H,6,8H2,1-3H3,(H,17,18)
InChIKeyODILPSSZUZMMME-UHFFFAOYSA-N
MW377.12 g/mol
LogP4.30
Rot. Bonds5

About 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide

3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide (PubChem CID 107157706) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
PubChem CID107157706
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC(Br)CC(C)C)cc1Br
InChIInChI=1S/C14H19Br2NO/c1-9(2)6-12(15)8-17-14(18)11-5-4-10(3)13(16)7-11/h4-5,7,9,12H,6,8H2,1-3H3,(H,17,18)
InChIKeyODILPSSZUZMMME-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

3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
CID 114306190
N-(2-bromo-4-methylpentyl)-4-chlorobenzamide
CID 107157900
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
N-(2-bromo-4-methylpentyl)benzamide
CID 107157861
N-(2-bromo-4-methylpentyl)-3-iodobenzamide
CID 107157571
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
3-bromo-4-chloro-N-(2-hydroxy-4-methylpentyl)benzamide
CID 103842950
3-bromo-N-[1-(dimethylamino)-4-methylpentan-2-yl]-4-methylbenzamide
CID 81472392
4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152922
N-(2-bromo-4-methylpentyl)furan-3-carboxamide
CID 107157639
4-amino-3-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107220998
3-chloro-N-(2-hydroxy-4-methylpentyl)-4-methylbenzamide
CID 103770930

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide (CID 107157706) is 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide is Cc1ccc(C(=O)NCC(Br)CC(C)C)cc1Br.
What is the InChIKey of 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide?
The InChIKey is ODILPSSZUZMMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-9(2)6-12(15)8-17-14(18)11-5-4-10(3)13(16)7-11/h4-5,7,9,12H,6,8H2,1-3H3,(H,17,18).
What are the key properties of 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide?
3-bromo-N-(2-bromo-4-methylpentyl)-4-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 3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide is sourced from PubChem (CID 107157706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).