N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide

C13H18BrNO3 — CID 80670555

IUPACN-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cc(C)ccc1O
InChIInChI=1S/C13H18BrNO3/c1-9-4-5-12(16)11(6-9)13(17)15(2)7-10(14)8-18-3/h4-6,10,16H,7-8H2,1-3H3
InChIKeyDLTXVCZJAAJOFN-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.18
Rot. Bonds5

About N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide

N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide (PubChem CID 80670555) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide.

Molecular Properties

Compound NameN-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide
PubChem CID80670555
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC NameN-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide
SMILESCOCC(Br)CN(C)C(=O)c1cc(C)ccc1O
InChIInChI=1S/C13H18BrNO3/c1-9-4-5-12(16)11(6-9)13(17)15(2)7-10(14)8-18-3/h4-6,10,16H,7-8H2,1-3H3
InChIKeyDLTXVCZJAAJOFN-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-2-fluoro-N,5-dimethylbenzamide
CID 80671755
N-(2-bromo-3-methoxypropyl)-2-hydroxy-5-methoxy-N-methylbenzamide
CID 80678585
N-(2-bromo-3-methoxypropyl)-N,4-dimethylbenzamide
CID 80671004
N-(2,2-difluoroethyl)-2-hydroxy-N,5-dimethylbenzamide
CID 115611587
N-(2-bromo-3-methoxypropyl)-N,2-dimethylbenzamide
CID 80670784
2,4-dibromo-N-(2-bromo-3-methoxypropyl)-N-methylbenzamide
CID 114018651
N-(2-bromo-3-methoxypropyl)-N,2,3-trimethylbenzamide
CID 80671445
N-(2-bromo-3-methoxypropyl)-N,2,6-trimethylpyridine-3-carboxamide
CID 80671104
2,5-dihydroxy-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzamide
CID 113347205
N-(2-bromo-3-methoxypropyl)-2-fluoro-4-methoxy-N-methylbenzamide
CID 102885157
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007
2-hydroxy-N-(2-hydroxyethyl)-N,5-dimethylbenzamide
CID 60652527

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide?
The IUPAC name of N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide (CID 80670555) is N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide.
What is the SMILES notation for N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide?
The canonical SMILES for N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide is COCC(Br)CN(C)C(=O)c1cc(C)ccc1O.
What is the InChIKey of N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide?
The InChIKey is DLTXVCZJAAJOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-9-4-5-12(16)11(6-9)13(17)15(2)7-10(14)8-18-3/h4-6,10,16H,7-8H2,1-3H3.
What are the key properties of N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide?
N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide has a molecular weight of 316.20 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-methoxypropyl)-2-hydroxy-N,5-dimethylbenzamide is sourced from PubChem (CID 80670555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).