N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide

C17H24BrNO2 — CID 106301059

IUPACN-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C17H24BrNO2/c1-16(2,3)14-6-4-13(5-7-14)15(20)19-17(12-18)8-10-21-11-9-17/h4-7H,8-12H2,1-3H3,(H,19,20)
InChIKeyGNWZMZCTVJYPLL-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.66
Rot. Bonds3

About N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide

N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide (PubChem CID 106301059) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
PubChem CID106301059
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC NameN-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC2(CBr)CCOCC2)cc1
InChIInChI=1S/C17H24BrNO2/c1-16(2,3)14-6-4-13(5-7-14)15(20)19-17(12-18)8-10-21-11-9-17/h4-7H,8-12H2,1-3H3,(H,19,20)
InChIKeyGNWZMZCTVJYPLL-UHFFFAOYSA-N
XLogP3.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(bromomethyl)oxan-4-yl]-4-chlorobenzamide
CID 106300976
N-[4-(bromomethyl)oxan-4-yl]-4-methylsulfanylbenzamide
CID 106304741
N-[4-(bromomethyl)oxan-4-yl]-4-methoxybenzamide
CID 114170583
N-[4-(bromomethyl)oxan-4-yl]-4-(dimethylamino)benzamide
CID 106300880
N-[4-(bromomethyl)oxan-4-yl]-4-ethoxybenzamide
CID 106300875
4-bromo-N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 114171064
N-[4-(bromomethyl)oxan-4-yl]-3-hydroxybenzamide
CID 106304718
4-tert-butyl-N-[1-(hydroxymethyl)cyclopropyl]benzamide
CID 115764816
N-[4-(bromomethyl)oxan-4-yl]-5-methylthiophene-2-carboxamide
CID 106300887
N-[4-(bromomethyl)oxan-4-yl]-1-methylpyrazole-4-carboxamide
CID 106301015
2-bromo-N-[4-(bromomethyl)oxan-4-yl]benzamide
CID 106304763
N-[4-(bromomethyl)oxan-4-yl]-3-methylsulfonylbenzamide
CID 106300829

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide (CID 106301059) is N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC2(CBr)CCOCC2)cc1.
What is the InChIKey of N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide?
The InChIKey is GNWZMZCTVJYPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-16(2,3)14-6-4-13(5-7-14)15(20)19-17(12-18)8-10-21-11-9-17/h4-7H,8-12H2,1-3H3,(H,19,20).
What are the key properties of N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide?
N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide has a molecular weight of 354.29 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(bromomethyl)oxan-4-yl]-4-tert-butylbenzamide is sourced from PubChem (CID 106301059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).