N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide

C12H15BrClNO2 — CID 106184919

IUPACN-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide
SMILESCOCC(CBr)NC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C12H15BrClNO2/c1-8-5-9(14)3-4-11(8)12(16)15-10(6-13)7-17-2/h3-5,10H,6-7H2,1-2H3,(H,15,16)
InChIKeyWNZVALUJRZQHPN-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.79
Rot. Bonds5

About N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide

N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide (PubChem CID 106184919) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide
PubChem CID106184919
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC NameN-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide
SMILESCOCC(CBr)NC(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C12H15BrClNO2/c1-8-5-9(14)3-4-11(8)12(16)15-10(6-13)7-17-2/h3-5,10H,6-7H2,1-2H3,(H,15,16)
InChIKeyWNZVALUJRZQHPN-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.79
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-(4-bromo-1-methoxybutan-2-yl)-2,4-dimethylbenzamide
CID 114151279
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106183783
2,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183423
N-(1-bromo-3-methoxypropan-2-yl)-2,3-difluorobenzamide
CID 106183792
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 103799241
N-(1-bromo-3-methoxypropan-2-yl)-2-(3-chlorophenyl)acetamide
CID 106184117
N-(1-bromo-3-methoxypropan-2-yl)-2-methylpyridine-3-carboxamide
CID 106184021
N-(1-bromo-3-methoxypropan-2-yl)-3-chloro-4-methylthiophene-2-carboxamide
CID 106184622
4-chloro-N-[(1S)-2-methoxy-1-[(2R)-oxolan-2-yl]ethyl]-2-methylbenzamide
CID 129479879
N-(1-bromo-3-methoxypropan-2-yl)-3-methylthiophene-2-carboxamide
CID 106184353
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-methylbenzamide
CID 91660036
5-bromo-N-(1-methoxybutan-2-yl)-2-methylbenzamide
CID 65311170

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide?
The IUPAC name of N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide (CID 106184919) is N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide.
What is the SMILES notation for N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide?
The canonical SMILES for N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide is COCC(CBr)NC(=O)c1ccc(Cl)cc1C.
What is the InChIKey of N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide?
The InChIKey is WNZVALUJRZQHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-8-5-9(14)3-4-11(8)12(16)15-10(6-13)7-17-2/h3-5,10H,6-7H2,1-2H3,(H,15,16).
What are the key properties of N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide?
N-(1-bromo-3-methoxypropan-2-yl)-4-chloro-2-methylbenzamide has a molecular weight of 320.61 g/mol, XLogP of 2.79, 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)-4-chloro-2-methylbenzamide is sourced from PubChem (CID 106184919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).