N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide

C12H16BrNO — CID 114310754

IUPACN-(1-bromopropan-2-yl)-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(C)CBr)c1
InChIInChI=1S/C12H16BrNO/c1-8-4-9(2)6-11(5-8)12(15)14-10(3)7-13/h4-6,10H,7H2,1-3H3,(H,14,15)
InChIKeyJSSBUMAMDGBVCF-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.82
Rot. Bonds3

About N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide

N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide (PubChem CID 114310754) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromopropan-2-yl)-3,5-dimethylbenzamide
PubChem CID114310754
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-(1-bromopropan-2-yl)-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NC(C)CBr)c1
InChIInChI=1S/C12H16BrNO/c1-8-4-9(2)6-11(5-8)12(15)14-10(3)7-13/h4-6,10H,7H2,1-3H3,(H,14,15)
InChIKeyJSSBUMAMDGBVCF-UHFFFAOYSA-N
XLogP2.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.82
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-[(2S)-1-aminopropan-2-yl]-3,5-dimethylbenzamide;hydrochloride
CID 120509165
3-bromo-N-(1-bromopropan-2-yl)-5-chlorobenzamide
CID 107941244
N-(1-bromopropan-2-yl)-4-chlorobenzamide
CID 114310647
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
3-bromo-N-[(2R)-1-cyanopropan-2-yl]-5-methylbenzamide
CID 99605664
3-bromo-N-(1-ethoxypropan-2-yl)-5-methylbenzamide
CID 104852582
N-(1-bromopropan-2-yl)naphthalene-2-carboxamide
CID 114310701
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
CID 104851568
4-[(3-chloro-5-methylbenzoyl)amino]pentanoic acid
CID 81323373
N-(4-bromobutan-2-yl)-4-methylbenzamide
CID 83180516
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide?
The IUPAC name of N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide (CID 114310754) is N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide.
What is the SMILES notation for N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide?
The canonical SMILES for N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NC(C)CBr)c1.
What is the InChIKey of N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide?
The InChIKey is JSSBUMAMDGBVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-8-4-9(2)6-11(5-8)12(15)14-10(3)7-13/h4-6,10H,7H2,1-3H3,(H,14,15).
What are the key properties of N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide?
N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide has a molecular weight of 270.17 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopropan-2-yl)-3,5-dimethylbenzamide is sourced from PubChem (CID 114310754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).