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

C14H18BrNO3 — CID 107302290

IUPAC3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCC2(O)CCOC2C)c1
InChIInChI=1S/C14H18BrNO3/c1-9-5-11(7-12(15)6-9)13(17)16-8-14(18)3-4-19-10(14)2/h5-7,10,18H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFFWQUQZTASBEKQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.03
Rot. Bonds3

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

3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide (PubChem CID 107302290) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide
PubChem CID107302290
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCC2(O)CCOC2C)c1
InChIInChI=1S/C14H18BrNO3/c1-9-5-11(7-12(15)6-9)13(17)16-8-14(18)3-4-19-10(14)2/h5-7,10,18H,3-4,8H2,1-2H3,(H,16,17)
InChIKeyFFWQUQZTASBEKQ-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

N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzamide
CID 107302098
3,5-difluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 107302216
5-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzamide
CID 107302287
4-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzene-1,4-dicarboxamide
CID 107302150
4-tert-butyl-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 107301763
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-iodobenzamide
CID 107301897
5-bromo-2-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]pyridine-3-carboxamide
CID 107301534
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]thiophene-3-carboxamide
CID 107301506
3-(dimethylamino)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzamide
CID 107301705
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-indole-5-carboxamide
CID 107302119
3-bromo-N-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylbenzamide
CID 113461092
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-propan-2-yloxybenzamide
CID 107302261

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide?
The IUPAC name of 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide (CID 107302290) is 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NCC2(O)CCOC2C)c1.
What is the InChIKey of 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide?
The InChIKey is FFWQUQZTASBEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-5-11(7-12(15)6-9)13(17)16-8-14(18)3-4-19-10(14)2/h5-7,10,18H,3-4,8H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide?
3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-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 3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylbenzamide is sourced from PubChem (CID 107302290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).