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

C12H15BrClNO2 — CID 106182197

IUPAC3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide
SMILESCOCC(CCl)NC(=O)c1cccc(Br)c1C
InChIInChI=1S/C12H15BrClNO2/c1-8-10(4-3-5-11(8)13)12(16)15-9(6-14)7-17-2/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyZOMPJEYYIHIKJA-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.74
Rot. Bonds5

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

3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide (PubChem CID 106182197) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide
PubChem CID106182197
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide
SMILESCOCC(CCl)NC(=O)c1cccc(Br)c1C
InChIInChI=1S/C12H15BrClNO2/c1-8-10(4-3-5-11(8)13)12(16)15-9(6-14)7-17-2/h3-5,9H,6-7H2,1-2H3,(H,15,16)
InChIKeyZOMPJEYYIHIKJA-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
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-chloro-3-methoxypropan-2-yl)-3-hydroxy-2-methylbenzamide
CID 106183507
2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
CID 81077282
2,5-dibromo-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106182630
3-bromo-N-(2-chloro-3-methoxypropyl)-2-methylbenzamide
CID 114298695
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106183783
3-bromo-2-chloro-N-(1-methoxypentan-2-yl)benzamide
CID 113402978
N-(1-amino-3-methoxypropan-2-yl)-2,3-dimethylbenzamide
CID 106180025
3-bromo-N-(1-ethoxy-3-methylbutan-2-yl)-2-methylbenzamide
CID 103274844
4-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methoxybenzamide
CID 114155070
2-chloro-N-(1-chloro-3-methoxypropan-2-yl)-4-methylbenzamide
CID 106183345
N-(1-chloro-3-methoxypropan-2-yl)-2-hydroxy-4-methylbenzamide
CID 106183449
2,5-dichloro-N-(1-chloro-3-methoxypropan-2-yl)benzamide
CID 106183423

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide (CID 106182197) is 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide is COCC(CCl)NC(=O)c1cccc(Br)c1C.
What is the InChIKey of 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide?
The InChIKey is ZOMPJEYYIHIKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-8-10(4-3-5-11(8)13)12(16)15-9(6-14)7-17-2/h3-5,9H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide?
3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide has a molecular weight of 320.61 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-chloro-3-methoxypropan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 106182197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).