1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-3-methyl-N-propan-2-ylbenzamide

2.1.2 InChI

InChI=1S/C11H14BrNO/c1-7(2)13-11(14)9-4-5-10(12)8(3)6-9/h4-7H,1-3H3,(H,13,14)

2.1.3 InChI Key

SBUOCIGDCALEAR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)C(=O)NC(C)C)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1020252-77-0

2. 4-bromo-n-isopropyl-3-methylbenzamide

3. 4-bromo-3-methyl-n-propan-2-ylbenzamide

4. Schembl16600514

5. Dtxsid60674342

6. Vqb25277

7. Mfcd09972122

8. N-isopropyl4-bromo-3-methylbenzamide

9. Zinc38536927

10. Akos015834867

11. Bs-19169

12. 4-bromo-3-methyl-n-(propan-2-yl)benzamide

13. Cs-0192845

14. E90325

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄BrNO
Molecular Weight	256.14 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	255.02588 g/mol
Monoisotopic Mass	255.02588 g/mol
Topological Polar Surface Area	29.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	206
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

N-Isopropyl 4-Bromo-3-Methylbenzamide