N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide

C13H17Br2NO — CID 107868007

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H17Br2NO/c1-3-13(8-14,9-15)16-12(17)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyJKZSEDXBZUZPBE-UHFFFAOYSA-N
MW363.09 g/mol
LogP3.66
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide (PubChem CID 107868007) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
PubChem CID107868007
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H17Br2NO/c1-3-13(8-14,9-15)16-12(17)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyJKZSEDXBZUZPBE-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.66
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

N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 103602596
N-(3-ethylpentan-3-yl)-3-hydroxybenzamide
CID 65041341
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-(3-methylphenyl)propanamide
CID 107867835
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
CID 107867994
3-bromo-N-[3-(chloromethyl)pentan-3-yl]benzamide
CID 114304614
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
N-[1-bromo-2-(bromomethyl)butan-2-yl]-6-methylpyridine-2-carboxamide
CID 107868094
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methoxybenzamide
CID 107867903
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-(1-amino-2-methylpropan-2-yl)-3-methylbenzamide;hydrochloride
CID 119523789

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide (CID 107868007) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide is CCC(CBr)(CBr)NC(=O)c1cccc(C)c1.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide?
The InChIKey is JKZSEDXBZUZPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-3-13(8-14,9-15)16-12(17)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide has a molecular weight of 363.09 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 107868007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).