2-bromo-N-(4-chloropentyl)-5-methoxybenzamide

C13H17BrClNO2 — CID 114147401

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

About 2-bromo-N-(4-chloropentyl)-5-methoxybenzamide

2-bromo-N-(4-chloropentyl)-5-methoxybenzamide (PubChem CID 114147401) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-bromo-N-(4-chloropentyl)-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
PubChem CID114147401
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)NCCCC(C)Cl)c1
InChIInChI=1S/C13H17BrClNO2/c1-9(15)4-3-7-16-13(17)11-8-10(18-2)5-6-12(11)14/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyPBIDINJMJJTXEX-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloropentyl)-2,4-dimethoxybenzamide
CID 106129758
2-bromo-N-(4-chlorobutyl)-5-methoxybenzamide
CID 106845438
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide
CID 43600621
2-bromo-N-[(3S)-5-hydroxy-3-methylpentyl]-5-methoxybenzamide
CID 125144555
2-bromo-5-methoxy-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429716
2-bromo-N-(6-bromohexyl)-5-methoxybenzamide
CID 107847455
3-[(2-bromo-5-methoxybenzoyl)amino]propanoic acid
CID 24706938
N-(3-amino-2-methylpropyl)-2-bromo-5-methoxybenzamide
CID 119996618
N-(4-chloropentyl)-3,5-dimethoxybenzamide
CID 106130065
2-bromo-N-(3-cyclopropylpropyl)-5-methoxybenzamide
CID 113238439
2-bromo-5-methoxy-N-(5,5,5-trifluoropentyl)benzamide
CID 115491577
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-chloropentyl)-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-(4-chloropentyl)-5-methoxybenzamide (CID 114147401) is 2-bromo-N-(4-chloropentyl)-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-(4-chloropentyl)-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-(4-chloropentyl)-5-methoxybenzamide is COc1ccc(Br)c(C(=O)NCCCC(C)Cl)c1.
What is the InChIKey of 2-bromo-N-(4-chloropentyl)-5-methoxybenzamide?
The InChIKey is PBIDINJMJJTXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-9(15)4-3-7-16-13(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-(4-chloropentyl)-5-methoxybenzamide?
2-bromo-N-(4-chloropentyl)-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-(4-chloropentyl)-5-methoxybenzamide is sourced from PubChem (CID 114147401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).