5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide

C14H18BrNO3 — CID 107302287

IUPAC5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCC1(O)CCOC1C
InChIInChI=1S/C14H18BrNO3/c1-9-3-4-11(15)7-12(9)13(17)16-8-14(18)5-6-19-10(14)2/h3-4,7,10,18H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyZUEMOPTXBQUVEG-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.03
Rot. Bonds3

About 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide

5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide (PubChem CID 107302287) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide
PubChem CID107302287
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide
SMILESCc1ccc(Br)cc1C(=O)NCC1(O)CCOC1C
InChIInChI=1S/C14H18BrNO3/c1-9-3-4-11(15)7-12(9)13(17)16-8-14(18)5-6-19-10(14)2/h3-4,7,10,18H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyZUEMOPTXBQUVEG-UHFFFAOYSA-N
XLogP2.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-methylbenzamide
CID 107301454
5-bromo-2-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]pyridine-3-carboxamide
CID 107301534
3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide
CID 107302290
2-(3,4-dimethylphenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 107301485
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzamide
CID 107302098
5-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-2-methylbenzamide
CID 115455960
5-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzamide
CID 113294009
3,5-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 107302216
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methoxybenzamide
CID 107301442
2,5-dichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]thiophene-3-carboxamide
CID 107302139
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-amino-2-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 106099080

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide?
The IUPAC name of 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide (CID 107302287) is 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide is Cc1ccc(Br)cc1C(=O)NCC1(O)CCOC1C.
What is the InChIKey of 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide?
The InChIKey is ZUEMOPTXBQUVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-3-4-11(15)7-12(9)13(17)16-8-14(18)5-6-19-10(14)2/h3-4,7,10,18H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide?
5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide has a molecular weight of 328.21 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 107302287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).