N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide

C13H16Br2ClNO2 — CID 107867840

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C13H16Br2ClNO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyUEKSIFJXDVBYCG-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.02
Rot. Bonds6

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide (PubChem CID 107867840) has the molecular formula C13H16Br2ClNO2 and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
PubChem CID107867840
Molecular FormulaC13H16Br2ClNO2
Molecular Weight413.54 g/mol
Exact Mass410.92
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(Cl)cc1OC
InChIInChI=1S/C13H16Br2ClNO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18)
InChIKeyUEKSIFJXDVBYCG-UHFFFAOYSA-N
XLogP4.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.02
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

4-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-2-methoxybenzamide
CID 62522464
4-chloro-N-[1-chloro-2-(chloromethyl)butan-2-yl]-2-methoxybenzamide
CID 107867430
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993
N-[2-(bromomethyl)-2-ethylbutyl]-4-chloro-2-methoxybenzamide
CID 106255094
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
5-chloro-N-[3-(chloromethyl)pentan-3-yl]-2-methoxybenzamide
CID 114304627
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-methoxybenzamide
CID 63886993
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxy-3-methoxybenzamide
CID 114010988
4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide
CID 107865880
3-[(4-chloro-2-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 64672649
N-[3-(bromomethyl)pentan-3-yl]-3-methoxypyridine-4-carboxamide
CID 105064569
N-(2-amino-2-ethylbutyl)-4-chloro-2-methoxybenzamide
CID 81484738

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide (CID 107867840) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(Cl)cc1OC.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide?
The InChIKey is UEKSIFJXDVBYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2ClNO2/c1-3-13(7-14,8-15)17-12(18)10-5-4-9(16)6-11(10)19-2/h4-6H,3,7-8H2,1-2H3,(H,17,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide has a molecular weight of 413.54 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide is sourced from PubChem (CID 107867840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).