2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide

C13H18BrNO3 — CID 107982303

IUPAC2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
SMILESCOC(OC)C(C)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H18BrNO3/c1-8-6-5-7-10(11(8)14)12(16)15-9(2)13(17-3)18-4/h5-7,9,13H,1-4H3,(H,15,16)
InChIKeyAQPVDMSPHQBXGT-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.49
Rot. Bonds5

About 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide

2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide (PubChem CID 107982303) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
PubChem CID107982303
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
SMILESCOC(OC)C(C)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C13H18BrNO3/c1-8-6-5-7-10(11(8)14)12(16)15-9(2)13(17-3)18-4/h5-7,9,13H,1-4H3,(H,15,16)
InChIKeyAQPVDMSPHQBXGT-UHFFFAOYSA-N
XLogP2.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dimethoxypropan-2-yl)-2-iodo-3-methylbenzamide
CID 114030618
3-bromo-N-(1,1-dimethoxypropan-2-yl)-2-fluorobenzamide
CID 107951282
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
CID 103852803
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107981488
2-bromo-N-(4-chlorobutan-2-yl)-3-methylbenzamide
CID 107984013
2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
CID 107984018
2,4-dibromo-N-(1,1-dimethoxypropan-2-yl)benzamide
CID 107939092
2-bromo-N-(1-cyclobutylethyl)-3-methylbenzamide
CID 103855542
2-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-3-methylbenzamide
CID 103855412
2-bromo-N-[(2S)-1-hydroxybutan-2-yl]-3-methylbenzamide
CID 105342980
2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
N-(1,1-dimethoxypropan-2-yl)quinoxaline-5-carboxamide
CID 104614319

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide?
The IUPAC name of 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide (CID 107982303) is 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide is COC(OC)C(C)NC(=O)c1cccc(C)c1Br.
What is the InChIKey of 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide?
The InChIKey is AQPVDMSPHQBXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-8-6-5-7-10(11(8)14)12(16)15-9(2)13(17-3)18-4/h5-7,9,13H,1-4H3,(H,15,16).
What are the key properties of 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide?
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide is sourced from PubChem (CID 107982303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).