N-(2-bromo-4-methylpentyl)-4-chlorobenzamide

C13H17BrClNO — CID 107157900

IUPACN-(2-bromo-4-methylpentyl)-4-chlorobenzamide
SMILESCC(C)CC(Br)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17BrClNO/c1-9(2)7-11(14)8-16-13(17)10-3-5-12(15)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,16,17)
InChIKeyLZWAXJSLGFGBAE-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.88
Rot. Bonds5

About N-(2-bromo-4-methylpentyl)-4-chlorobenzamide

N-(2-bromo-4-methylpentyl)-4-chlorobenzamide (PubChem CID 107157900) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-(2-bromo-4-methylpentyl)-4-chlorobenzamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylpentyl)-4-chlorobenzamide
PubChem CID107157900
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-(2-bromo-4-methylpentyl)-4-chlorobenzamide
SMILESCC(C)CC(Br)CNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17BrClNO/c1-9(2)7-11(14)8-16-13(17)10-3-5-12(15)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,16,17)
InChIKeyLZWAXJSLGFGBAE-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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-(2-bromo-4-methylpentyl)benzamide
CID 107157861
3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
CID 107157706
N-(2-bromo-4-methylpentyl)furan-3-carboxamide
CID 107157639
N-(2-bromo-4-methylpentyl)-3-iodobenzamide
CID 107157571
[1-[(4-chlorobenzoyl)amino]-5-methyl-2-phenylhexan-3-yl] 4-chlorobenzoate
CID 67419673
N-(3-amino-2-methylpropyl)-4-chlorobenzamide;hydrochloride
CID 119996366
4-chloro-N-[2-(4-chlorophenoxy)propyl]benzamide
CID 51065326
4-chloro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 66106185
4-chloro-N-[2-[[(2R)-2-hydroxypropyl]amino]-2-oxoethyl]benzamide
CID 83031853
tert-butyl N-[1-[(4-chlorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 20814870
4-chloro-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzamide
CID 110885428
4-chloro-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]benzamide
CID 39357973

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylpentyl)-4-chlorobenzamide?
The IUPAC name of N-(2-bromo-4-methylpentyl)-4-chlorobenzamide (CID 107157900) is N-(2-bromo-4-methylpentyl)-4-chlorobenzamide.
What is the SMILES notation for N-(2-bromo-4-methylpentyl)-4-chlorobenzamide?
The canonical SMILES for N-(2-bromo-4-methylpentyl)-4-chlorobenzamide is CC(C)CC(Br)CNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(2-bromo-4-methylpentyl)-4-chlorobenzamide?
The InChIKey is LZWAXJSLGFGBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9(2)7-11(14)8-16-13(17)10-3-5-12(15)6-4-10/h3-6,9,11H,7-8H2,1-2H3,(H,16,17).
What are the key properties of N-(2-bromo-4-methylpentyl)-4-chlorobenzamide?
N-(2-bromo-4-methylpentyl)-4-chlorobenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylpentyl)-4-chlorobenzamide is sourced from PubChem (CID 107157900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).