N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide

C14H17BrN2O — CID 113275769

IUPACN-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17BrN2O/c1-3-14(4-2,10-15)17-13(18)12-7-5-11(9-16)6-8-12/h5-8H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyFREDLZCPXIBPCU-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.24
Rot. Bonds5

About N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide

N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide (PubChem CID 113275769) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
PubChem CID113275769
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide
SMILESCCC(CC)(CBr)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17BrN2O/c1-3-14(4-2,10-15)17-13(18)12-7-5-11(9-16)6-8-12/h5-8H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyFREDLZCPXIBPCU-UHFFFAOYSA-N
XLogP3.24
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.24
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-[3-(chloromethyl)pentan-3-yl]-4-cyanobenzamide
CID 113273279
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
CID 107868078
4-(3-aminoprop-1-ynyl)-N-(3-ethylpentan-3-yl)benzamide
CID 65043007
N-[3-(bromomethyl)pentan-3-yl]quinoxaline-6-carboxamide
CID 114315319
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
5-cyano-N-(3-ethylpentan-3-yl)pyridine-2-carboxamide
CID 65043816
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-hydroxy-4-methylbenzamide
CID 107867926
N-[3-(bromomethyl)pentan-3-yl]-3-methoxy-4-methylbenzamide
CID 113275847
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-4-hydroxybenzamide
CID 107867994
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
CID 7980032
N-(3-ethylpentan-3-yl)-4-(methylamino)benzamide
CID 65042626

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide (CID 113275769) is N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide is CCC(CC)(CBr)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide?
The InChIKey is FREDLZCPXIBPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-3-14(4-2,10-15)17-13(18)12-7-5-11(9-16)6-8-12/h5-8H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide?
N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide has a molecular weight of 309.21 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-4-cyanobenzamide is sourced from PubChem (CID 113275769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).