2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide

C13H17BrClNO2 — CID 114305731

IUPAC2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NC(C)CCCCl)c1
InChIInChI=1S/C13H17BrClNO2/c1-9(4-3-7-15)16-13(17)11-8-10(18-2)5-6-12(11)14/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyCYRKXBLIKKCUCH-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.60
Rot. Bonds6

About 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide

2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide (PubChem CID 114305731) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide
PubChem CID114305731
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NC(C)CCCCl)c1
InChIInChI=1S/C13H17BrClNO2/c1-9(4-3-7-15)16-13(17)11-8-10(18-2)5-6-12(11)14/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyCYRKXBLIKKCUCH-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.60
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

N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
2-bromo-N-(2-chloro-1-phenylethyl)-5-methoxybenzamide
CID 114300077
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methoxypropanoate
CID 75448580
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-5-methoxybenzamide
CID 8752261
3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide
CID 107956694
2-bromo-N-(1-chloro-2-methylpropan-2-yl)-5-methoxybenzamide
CID 114295003
2-bromo-N-[(3S)-5-hydroxy-3-methylpentyl]-5-methoxybenzamide
CID 125144555
2-bromo-N-[(2R)-1-(2,3-dihydro-1-benzofuran-5-yl)propan-2-yl]-5-methoxybenzamide
CID 100692806
N-[(2S)-1-(1-benzofuran-2-yl)propan-2-yl]-2-bromo-5-methoxybenzamide
CID 124725331

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide (CID 114305731) is 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NC(C)CCCCl)c1.
What is the InChIKey of 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide?
The InChIKey is CYRKXBLIKKCUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-9(4-3-7-15)16-13(17)11-8-10(18-2)5-6-12(11)14/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide?
2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide has a molecular weight of 334.64 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide is sourced from PubChem (CID 114305731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).