2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide

C13H17BrClNO2 — CID 103862023

IUPAC2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide
SMILESCC(CO)CCCNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H17BrClNO2/c1-9(8-17)3-2-6-16-13(18)11-5-4-10(15)7-12(11)14/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyKYBRCIKVBJHIQM-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.24
Rot. Bonds6

About 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide

2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide (PubChem CID 103862023) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide.

Molecular Properties

Compound Name2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide
PubChem CID103862023
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide
SMILESCC(CO)CCCNC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H17BrClNO2/c1-9(8-17)3-2-6-16-13(18)11-5-4-10(15)7-12(11)14/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,16,18)
InChIKeyKYBRCIKVBJHIQM-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(5-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 103861766
2-bromo-4-chloro-N-(5-hydroxypentyl)benzamide
CID 107342949
2-bromo-4-chloro-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 107990240
2-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 103763962
2,4-dichloro-N-(5-chloro-4-methylpentyl)benzamide
CID 106157104
2-bromo-N-(3-bromo-4-methoxybutyl)-4-chlorobenzamide
CID 106245083
2-bromo-4-chloro-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 113257280
methyl 5-[(2-bromo-4-chlorobenzoyl)amino]pentanoate
CID 91659527
2-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103825446
2,4-dichloro-N-(4-methylpentyl)benzamide
CID 3288141
2-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839346
3-chloro-N-(5-hydroxy-4-methylpentyl)-5-methylbenzamide
CID 113340834

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide?
The IUPAC name of 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide (CID 103862023) is 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide.
What is the SMILES notation for 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide?
The canonical SMILES for 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide is CC(CO)CCCNC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide?
The InChIKey is KYBRCIKVBJHIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-9(8-17)3-2-6-16-13(18)11-5-4-10(15)7-12(11)14/h4-5,7,9,17H,2-3,6,8H2,1H3,(H,16,18).
What are the key properties of 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide?
2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide has a molecular weight of 334.64 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-(5-hydroxy-4-methylpentyl)benzamide is sourced from PubChem (CID 103862023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).