2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide

C14H18BrNO3 — CID 104630465

IUPAC2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2(CO)CCOCC2)c1Br
InChIInChI=1S/C14H18BrNO3/c1-10-3-2-4-11(12(10)15)13(18)16-14(9-17)5-7-19-8-6-14/h2-4,17H,5-9H2,1H3,(H,16,18)
InChIKeyXYOLUBAUXGVECA-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.03
Rot. Bonds3

About 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide

2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide (PubChem CID 104630465) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
PubChem CID104630465
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC2(CO)CCOCC2)c1Br
InChIInChI=1S/C14H18BrNO3/c1-10-3-2-4-11(12(10)15)13(18)16-14(9-17)5-7-19-8-6-14/h2-4,17H,5-9H2,1H3,(H,16,18)
InChIKeyXYOLUBAUXGVECA-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

3-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106548206
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]furan-3-carboxamide
CID 107091848
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-6-methylbenzamide
CID 106296589
N-[4-(hydroxymethyl)oxan-4-yl]-2-methoxybenzamide
CID 103954290
N-[4-(chloromethyl)oxan-4-yl]-2,3-dimethylbenzamide
CID 114170466
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
N-[4-(hydroxymethyl)oxan-4-yl]-2,6-dimethylpyridine-3-carboxamide
CID 106297411
2-bromo-3-methyl-N-(1-methylcyclopentyl)benzamide
CID 103853566
5-bromo-2-fluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 103954078
2-chloro-N-[4-(hydroxymethyl)oxan-4-yl]pyridine-3-carboxamide
CID 104630360
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298468
2,6-difluoro-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298371

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide?
The IUPAC name of 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide (CID 104630465) is 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide?
The canonical SMILES for 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC2(CO)CCOCC2)c1Br.
What is the InChIKey of 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide?
The InChIKey is XYOLUBAUXGVECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-3-2-4-11(12(10)15)13(18)16-14(9-17)5-7-19-8-6-14/h2-4,17H,5-9H2,1H3,(H,16,18).
What are the key properties of 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide?
2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-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 2-bromo-N-[4-(hydroxymethyl)oxan-4-yl]-3-methylbenzamide is sourced from PubChem (CID 104630465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).