5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide

C13H15BrN2O — CID 107908863

IUPAC5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
SMILESN#CCc1ccc(NC(=O)CCCCBr)cc1
InChIInChI=1S/C13H15BrN2O/c14-9-2-1-3-13(17)16-12-6-4-11(5-7-12)8-10-15/h4-7H,1-3,8-9H2,(H,16,17)
InChIKeyKUQLLPGDMJXXIH-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.26
Rot. Bonds6

About 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide

5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide (PubChem CID 107908863) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide.

Molecular Properties

Compound Name5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
PubChem CID107908863
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide
SMILESN#CCc1ccc(NC(=O)CCCCBr)cc1
InChIInChI=1S/C13H15BrN2O/c14-9-2-1-3-13(17)16-12-6-4-11(5-7-12)8-10-15/h4-7H,1-3,8-9H2,(H,16,17)
InChIKeyKUQLLPGDMJXXIH-UHFFFAOYSA-N
XLogP3.26
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.26
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

methyl 8-[4-(cyanomethyl)anilino]-8-oxooctanoate
CID 163595540
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
5-bromo-N-(3,4-dicyanophenyl)pentanamide
CID 114014947
[4-(5-bromopentanoylamino)phenyl]methyl 5-bromopentanoate
CID 15428588
3-(4-aminophenyl)-N-[4-(cyanomethyl)phenyl]propanamide
CID 62302853
7-bromo-N-phenylheptanamide
CID 11266084
N-[4-(cyanomethyl)phenyl]-2-phenylacetamide
CID 674697
2-(4-acetamidophenyl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 26375554
N-[4-(cyanomethyl)phenyl]-3,3,3-trifluoropropanamide
CID 60731315
N-[4-(cyanomethyl)phenyl]-2-(4-sulfanylphenyl)acetamide
CID 107028125
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide?
The IUPAC name of 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide (CID 107908863) is 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide.
What is the SMILES notation for 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide?
The canonical SMILES for 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide is N#CCc1ccc(NC(=O)CCCCBr)cc1.
What is the InChIKey of 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide?
The InChIKey is KUQLLPGDMJXXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-9-2-1-3-13(17)16-12-6-4-11(5-7-12)8-10-15/h4-7H,1-3,8-9H2,(H,16,17).
What are the key properties of 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide?
5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide has a molecular weight of 295.18 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(cyanomethyl)phenyl]pentanamide is sourced from PubChem (CID 107908863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).