4-bromo-N-(4-chloropentyl)-2-methylbenzamide

C13H17BrClNO — CID 106129866

IUPAC4-bromo-N-(4-chloropentyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCCCC(C)Cl
InChIInChI=1S/C13H17BrClNO/c1-9-8-11(14)5-6-12(9)13(17)16-7-3-4-10(2)15/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyHQGVTQFSHGZXQY-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.89
Rot. Bonds5

About 4-bromo-N-(4-chloropentyl)-2-methylbenzamide

4-bromo-N-(4-chloropentyl)-2-methylbenzamide (PubChem CID 106129866) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 4-bromo-N-(4-chloropentyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-chloropentyl)-2-methylbenzamide
PubChem CID106129866
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name4-bromo-N-(4-chloropentyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCCCC(C)Cl
InChIInChI=1S/C13H17BrClNO/c1-9-8-11(14)5-6-12(9)13(17)16-7-3-4-10(2)15/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyHQGVTQFSHGZXQY-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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

4-bromo-N-(5-bromo-4-methylpentyl)-2-methylbenzamide
CID 106157759
4-bromo-N-(3-bromobutyl)-2-methylbenzamide
CID 114312653
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065
4-bromo-N-(6-bromohexyl)-2-methylbenzamide
CID 107847484
4-bromo-N-(3-chlorobutyl)-2-fluorobenzamide
CID 114301911
4-bromo-N-(4-bromo-2-methylbutyl)-2-methylbenzamide
CID 114316945
N-(4-bromopentyl)-4-chloro-2-methylbenzamide
CID 106131582
4-bromo-2-hydroxy-N-(4-methylpentyl)benzamide
CID 63528181
4-bromo-N-(5-bromo-4-methylpentyl)-2-chlorobenzamide
CID 114151560
2-bromo-N-(4-chloropentyl)-5-methoxybenzamide
CID 114147401
4-bromo-N-(5-chloro-4-methylpentyl)-2-hydroxybenzamide
CID 106156782
2,5-dibromo-N-(4-hydroxypentyl)benzamide
CID 107300307

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-chloropentyl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(4-chloropentyl)-2-methylbenzamide (CID 106129866) is 4-bromo-N-(4-chloropentyl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-chloropentyl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(4-chloropentyl)-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NCCCC(C)Cl.
What is the InChIKey of 4-bromo-N-(4-chloropentyl)-2-methylbenzamide?
The InChIKey is HQGVTQFSHGZXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9-8-11(14)5-6-12(9)13(17)16-7-3-4-10(2)15/h5-6,8,10H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-N-(4-chloropentyl)-2-methylbenzamide?
4-bromo-N-(4-chloropentyl)-2-methylbenzamide has a molecular weight of 318.64 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-chloropentyl)-2-methylbenzamide is sourced from PubChem (CID 106129866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).