N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide

C13H18BrNO2 — CID 106183783

IUPACN-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
SMILESCOCC(CBr)NC(=O)c1cccc(C)c1C
InChIInChI=1S/C13H18BrNO2/c1-9-5-4-6-12(10(9)2)13(16)15-11(7-14)8-17-3/h4-6,11H,7-8H2,1-3H3,(H,15,16)
InChIKeyAEQYCMUNPOYMKM-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.44
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide

N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide (PubChem CID 106183783) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
PubChem CID106183783
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
SMILESCOCC(CBr)NC(=O)c1cccc(C)c1C
InChIInChI=1S/C13H18BrNO2/c1-9-5-4-6-12(10(9)2)13(16)15-11(7-14)8-17-3/h4-6,11H,7-8H2,1-3H3,(H,15,16)
InChIKeyAEQYCMUNPOYMKM-UHFFFAOYSA-N
XLogP2.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106180025
N-(1-bromo-3-methoxypropan-2-yl)-2,3-difluorobenzamide
CID 106183792
N-(1-bromo-3-methoxypropan-2-yl)-2-hydroxy-3-methoxybenzamide
CID 106184198
N-(1-bromo-3-methoxypropan-2-yl)-2-methylpyridine-3-carboxamide
CID 106184021
N-(1-bromo-3-methoxypropan-2-yl)-2,6-dihydroxybenzamide
CID 106184915
3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide
CID 106182197
N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide
CID 106184919
N-(1-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
CID 106183507
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
CID 103855412
N-(1-bromo-3-methoxypropan-2-yl)-2-methyl-6-nitrobenzamide
CID 106184128
N-(1-bromo-4-methoxybutan-2-yl)-2,3-dihydroxybenzamide
CID 114211990
N-(1-bromo-3-methoxypropan-2-yl)-3-methylthiophene-2-carboxamide
CID 106184353

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide (CID 106183783) is N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide is COCC(CBr)NC(=O)c1cccc(C)c1C.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide?
The InChIKey is AEQYCMUNPOYMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-9-5-4-6-12(10(9)2)13(16)15-11(7-14)8-17-3/h4-6,11H,7-8H2,1-3H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide?
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide has a molecular weight of 300.20 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide is sourced from PubChem (CID 106183783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).