3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide

C13H17BrClNO — CID 114304614

IUPAC3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CCl)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-3-13(4-2,9-15)16-12(17)10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyQWVUEFGAAPVUEC-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.98
Rot. Bonds5

About 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide

3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide (PubChem CID 114304614) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
PubChem CID114304614
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
SMILESCCC(CC)(CCl)NC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-3-13(4-2,9-15)16-12(17)10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3,(H,16,17)
InChIKeyQWVUEFGAAPVUEC-UHFFFAOYSA-N
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]benzamide
CID 107867592
5-bromo-N-[3-(chloromethyl)pentan-3-yl]thiophene-3-carboxamide
CID 107966069
5-bromo-N-[3-(chloromethyl)pentan-3-yl]-2-fluorobenzamide
CID 113273352
N-(3-ethylpentan-3-yl)-3-hydroxybenzamide
CID 65041341
4-bromo-N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-(trifluoromethyl)benzamide
CID 107867621
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525
N-[3-(chloromethyl)pentan-3-yl]-3,5-difluorobenzamide
CID 114304531
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)benzamide
CID 113347743
2-[(3-bromobenzoyl)amino]-2-methylpropanoic acid
CID 61262617
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
CID 107868007
N-(4-amino-2-methyl-4-oxobutan-2-yl)-3-bromobenzamide
CID 104579484
2-bromo-N-[3-(chloromethyl)pentan-3-yl]furan-3-carboxamide
CID 106856134

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide (CID 114304614) is 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide is CCC(CC)(CCl)NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide?
The InChIKey is QWVUEFGAAPVUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-3-13(4-2,9-15)16-12(17)10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3,(H,16,17).
What are the key properties of 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide?
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide has a molecular weight of 318.64 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide is sourced from PubChem (CID 114304614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).