2-(bromomethyl)-N-tert-butylbenzamide

C12H16BrNO — CID 82110404

IUPAC2-(bromomethyl)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccccc1CBr
InChIInChI=1S/C12H16BrNO/c1-12(2,3)14-11(15)10-7-5-4-6-9(10)8-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyOTGHGVGSRGLXHK-UHFFFAOYSA-N
MW270.17 g/mol
LogP3.11
Rot. Bonds2

About 2-(bromomethyl)-N-tert-butylbenzamide

2-(bromomethyl)-N-tert-butylbenzamide (PubChem CID 82110404) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 2-(bromomethyl)-N-tert-butylbenzamide.

Molecular Properties

Compound Name2-(bromomethyl)-N-tert-butylbenzamide
PubChem CID82110404
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name2-(bromomethyl)-N-tert-butylbenzamide
SMILESCC(C)(C)NC(=O)c1ccccc1CBr
InChIInChI=1S/C12H16BrNO/c1-12(2,3)14-11(15)10-7-5-4-6-9(10)8-13/h4-7H,8H2,1-3H3,(H,14,15)
InChIKeyOTGHGVGSRGLXHK-UHFFFAOYSA-N
XLogP3.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 53.11
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-tert-butyl-2-hydroxybenzamide
CID 139189948
N-tert-butyl-2-(2-phenylacetyl)benzamide
CID 15197823
2-(bromomethyl)-N-(trimethylsilylmethyl)benzamide
CID 174748675
N-tert-butyl-2-[4-[2-(tert-butylcarbamoyl)phenyl]-2-oxobut-3-ynyl]benzamide
CID 102147441
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
N-[3-(bromomethyl)pentan-3-yl]-2-ethylbenzamide
CID 113275780
1-N,2-N,3-N-tritert-butylbenzene-1,2,3-tricarboxamide
CID 141065547
methyl 2-(tert-butylcarbamoyl)benzoate
CID 108785469
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
N-tert-butyl-2-methylsulfanylbenzamide
CID 967733

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-N-tert-butylbenzamide?
The IUPAC name of 2-(bromomethyl)-N-tert-butylbenzamide (CID 82110404) is 2-(bromomethyl)-N-tert-butylbenzamide.
What is the SMILES notation for 2-(bromomethyl)-N-tert-butylbenzamide?
The canonical SMILES for 2-(bromomethyl)-N-tert-butylbenzamide is CC(C)(C)NC(=O)c1ccccc1CBr.
What is the InChIKey of 2-(bromomethyl)-N-tert-butylbenzamide?
The InChIKey is OTGHGVGSRGLXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-12(2,3)14-11(15)10-7-5-4-6-9(10)8-13/h4-7H,8H2,1-3H3,(H,14,15).
What are the key properties of 2-(bromomethyl)-N-tert-butylbenzamide?
2-(bromomethyl)-N-tert-butylbenzamide has a molecular weight of 270.17 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-N-tert-butylbenzamide is sourced from PubChem (CID 82110404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).