N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide

C14H18BrNO3 — CID 106304683

IUPACN-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CBr)CCOCC2)c(O)c1
InChIInChI=1S/C14H18BrNO3/c1-10-2-3-11(12(17)8-10)13(18)16-14(9-15)4-6-19-7-5-14/h2-3,8,17H,4-7,9H2,1H3,(H,16,18)
InChIKeyVREAKOSMAFABTC-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.37
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide

N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide (PubChem CID 106304683) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
PubChem CID106304683
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(CBr)CCOCC2)c(O)c1
InChIInChI=1S/C14H18BrNO3/c1-10-2-3-11(12(17)8-10)13(18)16-14(9-15)4-6-19-7-5-14/h2-3,8,17H,4-7,9H2,1H3,(H,16,18)
InChIKeyVREAKOSMAFABTC-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-5-fluoro-2-hydroxybenzamide
CID 114170584
N-[1-(bromomethyl)cyclopentyl]-2,4-dimethylbenzamide
CID 114311355
N-[4-(chloromethyl)oxan-4-yl]-2,4-dihydroxybenzamide
CID 106300280
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
N-[4-(bromomethyl)oxan-4-yl]-2,5-dimethoxybenzamide
CID 106304782
N-[1-(aminomethyl)cyclohexyl]-2-hydroxy-4-methylbenzamide
CID 63756003
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
N-[1-(bromomethyl)cyclopentyl]-2-hydroxy-4-methoxybenzamide
CID 114311329
N-[4-(chloromethyl)oxan-4-yl]-4-fluoro-2-hydroxybenzamide
CID 114170563
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
CID 106301059

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide (CID 106304683) is N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide is Cc1ccc(C(=O)NC2(CBr)CCOCC2)c(O)c1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide?
The InChIKey is VREAKOSMAFABTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-2-3-11(12(17)8-10)13(18)16-14(9-15)4-6-19-7-5-14/h2-3,8,17H,4-7,9H2,1H3,(H,16,18).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide?
N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide has a molecular weight of 328.21 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-2-hydroxy-4-methylbenzamide is sourced from PubChem (CID 106304683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).