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

C15H21Br2NO — CID 107984077

IUPAC2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(Br)CC(C)(C)C)c1Br
InChIInChI=1S/C15H21Br2NO/c1-10-6-5-7-12(13(10)17)14(19)18-9-11(16)8-15(2,3)4/h5-7,11H,8-9H2,1-4H3,(H,18,19)
InChIKeyQJVPADKRHGRULL-UHFFFAOYSA-N
MW391.15 g/mol
LogP4.69
Rot. Bonds4

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

2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide (PubChem CID 107984077) has the molecular formula C15H21Br2NO and a molecular weight of 391.15 g/mol. Its IUPAC name is 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide
PubChem CID107984077
Molecular FormulaC15H21Br2NO
Molecular Weight391.15 g/mol
Exact Mass389.00
IUPAC Name2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide
SMILESCc1cccc(C(=O)NCC(Br)CC(C)(C)C)c1Br
InChIInChI=1S/C15H21Br2NO/c1-10-6-5-7-12(13(10)17)14(19)18-9-11(16)8-15(2,3)4/h5-7,11H,8-9H2,1-4H3,(H,18,19)
InChIKeyQJVPADKRHGRULL-UHFFFAOYSA-N
XLogP4.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.15
LogP ≤ 54.69
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

2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
2-bromo-N-(2-bromo-2-cyclopropylethyl)-3-methylbenzamide
CID 107983998
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
CID 107983962
2-bromo-N-(2-cyclopropylpropyl)-3-methylbenzamide
CID 103853537
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
CID 114023824
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
4-bromo-N-(2-bromo-4,4-dimethylpentyl)-2-fluorobenzamide
CID 107156635
2-bromo-N-(4-chloro-2-ethylbutyl)-3-methylbenzamide
CID 107983971
2-bromo-N-[(2S)-3-hydroxy-2-phenylpropyl]-3-methylbenzamide
CID 124572255
N-(2-amino-4,4-dimethylpentyl)-2-fluoro-3-methylbenzamide
CID 107158406
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
CID 114023739
N-(2-bromo-4,4-dimethylpentyl)-2-(2,6-difluorophenyl)acetamide
CID 107156403

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide (CID 107984077) is 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide is Cc1cccc(C(=O)NCC(Br)CC(C)(C)C)c1Br.
What is the InChIKey of 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide?
The InChIKey is QJVPADKRHGRULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2NO/c1-10-6-5-7-12(13(10)17)14(19)18-9-11(16)8-15(2,3)4/h5-7,11H,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide?
2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide has a molecular weight of 391.15 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-bromo-4,4-dimethylpentyl)-3-methylbenzamide is sourced from PubChem (CID 107984077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).