N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide

C16H22BrNO — CID 80672182

IUPACN-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide
SMILESCc1cc(C)c(C(=O)N(C)CC2CC(Br)C2)c(C)c1
InChIInChI=1S/C16H22BrNO/c1-10-5-11(2)15(12(3)6-10)16(19)18(4)9-13-7-14(17)8-13/h5-6,13-14H,7-9H2,1-4H3
InChIKeyZUHUQQQFJFDLRG-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.86
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide

N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide (PubChem CID 80672182) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide
PubChem CID80672182
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide
SMILESCc1cc(C)c(C(=O)N(C)CC2CC(Br)C2)c(C)c1
InChIInChI=1S/C16H22BrNO/c1-10-5-11(2)15(12(3)6-10)16(19)18(4)9-13-7-14(17)8-13/h5-6,13-14H,7-9H2,1-4H3
InChIKeyZUHUQQQFJFDLRG-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromocyclobutyl)methyl]-2,4,6-trifluoro-N-methylbenzamide
CID 80672919
N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N,3-dimethylbenzamide
CID 82815478
4-bromo-N-[(3-bromocyclobutyl)methyl]-2,6-difluoro-N-methylbenzamide
CID 80672305
2-bromo-N-[(3-bromocyclobutyl)methyl]-N,5-dimethylbenzamide
CID 81117729
N-[(3-bromocyclobutyl)methyl]-2-hydroxy-N,4-dimethylbenzamide
CID 80672604
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N,4-dimethylbenzamide
CID 80676384
6-bromo-N-[(3-bromocyclobutyl)methyl]-N-methylnaphthalene-2-carboxamide
CID 115354532
N-[(3-bromocyclobutyl)methyl]-3-methoxy-N-methylbenzamide
CID 80673655
4-bromo-N-[(3-bromocyclobutyl)methyl]-2-fluoro-N-methylbenzamide
CID 80673461
2-bromo-N-[(3-bromocyclobutyl)methyl]-5-iodo-N-methylbenzamide
CID 114026531
N-[(3-bromocyclobutyl)methyl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 80672016
N-[(3-bromocyclobutyl)methyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82878533

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide (CID 80672182) is N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide is Cc1cc(C)c(C(=O)N(C)CC2CC(Br)C2)c(C)c1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide?
The InChIKey is ZUHUQQQFJFDLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-10-5-11(2)15(12(3)6-10)16(19)18(4)9-13-7-14(17)8-13/h5-6,13-14H,7-9H2,1-4H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide?
N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide has a molecular weight of 324.26 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N,2,4,6-tetramethylbenzamide is sourced from PubChem (CID 80672182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).