3-bromo-N-(5-chloro-4-methylpentyl)benzamide

C13H17BrClNO — CID 106157091

IUPAC3-bromo-N-(5-chloro-4-methylpentyl)benzamide
SMILESCC(CCl)CCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-10(9-15)4-3-7-16-13(17)11-5-2-6-12(14)8-11/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,17)
InChIKeyAIWMXVUXTZYYAS-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.83
Rot. Bonds6

About 3-bromo-N-(5-chloro-4-methylpentyl)benzamide

3-bromo-N-(5-chloro-4-methylpentyl)benzamide (PubChem CID 106157091) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 3-bromo-N-(5-chloro-4-methylpentyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(5-chloro-4-methylpentyl)benzamide
PubChem CID106157091
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name3-bromo-N-(5-chloro-4-methylpentyl)benzamide
SMILESCC(CCl)CCCNC(=O)c1cccc(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-10(9-15)4-3-7-16-13(17)11-5-2-6-12(14)8-11/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,17)
InChIKeyAIWMXVUXTZYYAS-UHFFFAOYSA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-4-methylpentyl)-3-propoxybenzamide
CID 106157174
4-bromo-N-(5-chloro-4-methylpentyl)-2-hydroxybenzamide
CID 106156782
3-bromo-N-dodecylbenzamide
CID 603918
N-(5-chloro-4-methylpentyl)-4-hydroxy-3-methylbenzamide
CID 106156836
N-(5-chloro-4-methylpentyl)-2,6-dihydroxybenzamide
CID 106157251
3-bromo-N-(2-methylbutyl)benzamide
CID 62693100
3-bromo-N-(5-hydroxypentyl)benzamide
CID 107317897
N-[3-(2-aminopentanoylamino)propyl]-3-bromobenzamide;hydrochloride
CID 119312108
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]propyl]-3-bromobenzamide
CID 119763919
N-(8-aminooctyl)-3-bromobenzamide
CID 54790956
N-(5-chloro-4-methylpentyl)-3-hydroxy-4-methoxybenzamide
CID 114151462
3-bromo-N-[2-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]benzamide
CID 119765648

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(5-chloro-4-methylpentyl)benzamide?
The IUPAC name of 3-bromo-N-(5-chloro-4-methylpentyl)benzamide (CID 106157091) is 3-bromo-N-(5-chloro-4-methylpentyl)benzamide.
What is the SMILES notation for 3-bromo-N-(5-chloro-4-methylpentyl)benzamide?
The canonical SMILES for 3-bromo-N-(5-chloro-4-methylpentyl)benzamide is CC(CCl)CCCNC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(5-chloro-4-methylpentyl)benzamide?
The InChIKey is AIWMXVUXTZYYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-10(9-15)4-3-7-16-13(17)11-5-2-6-12(14)8-11/h2,5-6,8,10H,3-4,7,9H2,1H3,(H,16,17).
What are the key properties of 3-bromo-N-(5-chloro-4-methylpentyl)benzamide?
3-bromo-N-(5-chloro-4-methylpentyl)benzamide has a molecular weight of 318.64 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(5-chloro-4-methylpentyl)benzamide is sourced from PubChem (CID 106157091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).