N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide

C15H17BrN2O — CID 114317040

IUPACN-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NCC2CCCC2CBr)cc1
InChIInChI=1S/C15H17BrN2O/c16-8-13-2-1-3-14(13)10-18-15(19)12-6-4-11(9-17)5-7-12/h4-7,13-14H,1-3,8,10H2,(H,18,19)
InChIKeyOHBCBDPQFGBTRQ-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.10
Rot. Bonds4

About N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide

N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide (PubChem CID 114317040) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide
PubChem CID114317040
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC NameN-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NCC2CCCC2CBr)cc1
InChIInChI=1S/C15H17BrN2O/c16-8-13-2-1-3-14(13)10-18-15(19)12-6-4-11(9-17)5-7-12/h4-7,13-14H,1-3,8,10H2,(H,18,19)
InChIKeyOHBCBDPQFGBTRQ-UHFFFAOYSA-N
XLogP3.10
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.10
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-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide
CID 114306941
N-[(2-chlorocyclopentyl)methyl]-4-cyanobenzamide
CID 114303029
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide
CID 114317296
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide
CID 114317417
4-bromo-N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276202
N-[[2-(bromomethyl)cyclopentyl]methyl]pyrimidine-5-carboxamide
CID 102922809
N-[[2-(bromomethyl)cyclopentyl]methyl]-3,5-dimethoxybenzamide
CID 114317235
4-cyano-N-(thian-2-ylmethyl)benzamide
CID 80599895
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-chlorobenzamide
CID 113276266
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-fluoro-4-methoxybenzamide
CID 114317199
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
N-[[2-(bromomethyl)cyclopentyl]methyl]-3-methylfuran-2-carboxamide
CID 114317234

Frequently Asked Questions

What is the IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide?
The IUPAC name of N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide (CID 114317040) is N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)NCC2CCCC2CBr)cc1.
What is the InChIKey of N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide?
The InChIKey is OHBCBDPQFGBTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c16-8-13-2-1-3-14(13)10-18-15(19)12-6-4-11(9-17)5-7-12/h4-7,13-14H,1-3,8,10H2,(H,18,19).
What are the key properties of N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide?
N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide has a molecular weight of 321.22 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide is sourced from PubChem (CID 114317040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).