N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide

C16H24BrNO — CID 114315150

IUPACN-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide
SMILESCCC(CC)(CBr)NC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H24BrNO/c1-6-16(7-2,10-17)18-15(19)14-12(4)8-11(3)9-13(14)5/h8-9H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyKNQDLDGCKSIVIM-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.30
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide

N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide (PubChem CID 114315150) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide
PubChem CID114315150
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide
SMILESCCC(CC)(CBr)NC(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H24BrNO/c1-6-16(7-2,10-17)18-15(19)14-12(4)8-11(3)9-13(14)5/h8-9H,6-7,10H2,1-5H3,(H,18,19)
InChIKeyKNQDLDGCKSIVIM-UHFFFAOYSA-N
XLogP4.30
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide (CID 114315150) is N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide is CCC(CC)(CBr)NC(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide?
The InChIKey is KNQDLDGCKSIVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-6-16(7-2,10-17)18-15(19)14-12(4)8-11(3)9-13(14)5/h8-9H,6-7,10H2,1-5H3,(H,18,19).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide?
N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide has a molecular weight of 326.28 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-2,4,6-trimethylbenzamide is sourced from PubChem (CID 114315150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).