N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide

C16H19ClN2O — CID 114306941

IUPACN-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NCC2CCCCC2CCl)cc1
InChIInChI=1S/C16H19ClN2O/c17-9-14-3-1-2-4-15(14)11-19-16(20)13-7-5-12(10-18)6-8-13/h5-8,14-15H,1-4,9,11H2,(H,19,20)
InChIKeyRUAUPAPWKLABQE-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.33
Rot. Bonds4

About N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide

N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide (PubChem CID 114306941) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide
PubChem CID114306941
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC NameN-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)NCC2CCCCC2CCl)cc1
InChIInChI=1S/C16H19ClN2O/c17-9-14-3-1-2-4-15(14)11-19-16(20)13-7-5-12(10-18)6-8-13/h5-8,14-15H,1-4,9,11H2,(H,19,20)
InChIKeyRUAUPAPWKLABQE-UHFFFAOYSA-N
XLogP3.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.33
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-(bromomethyl)cyclopentyl]methyl]-4-cyanobenzamide
CID 114317040
N-[(2-chlorocyclopentyl)methyl]-4-cyanobenzamide
CID 114303029
4-cyano-N-(thian-2-ylmethyl)benzamide
CID 80599895
N-[[2-(bromomethyl)cyclohexyl]methyl]-5-cyanopyridine-2-carboxamide
CID 114317417
N-[[2-(chloromethyl)cyclopentyl]methyl]-3-hydroxy-4-methylbenzamide
CID 114306751
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-cyanobenzamide
CID 114317296
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-methylpyridine-4-carboxamide
CID 106754219
4-chloro-N-[(2-hydroxycyclohexyl)methyl]benzamide
CID 13427946
N-[[2-(chloromethyl)cyclopentyl]methyl]-3-iodobenzamide
CID 113273857
N-[[2-(chloromethyl)cyclohexyl]methyl]-2,5-dihydroxybenzamide
CID 107725996
5-cyano-N-(cyclopentylmethyl)pyridine-2-carboxamide
CID 63718941
N-[[2-(chloromethyl)cyclohexyl]methyl]-5-fluoropyridine-2-carboxamide
CID 104643161

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide?
The IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide (CID 114306941) is N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide is N#Cc1ccc(C(=O)NCC2CCCCC2CCl)cc1.
What is the InChIKey of N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide?
The InChIKey is RUAUPAPWKLABQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c17-9-14-3-1-2-4-15(14)11-19-16(20)13-7-5-12(10-18)6-8-13/h5-8,14-15H,1-4,9,11H2,(H,19,20).
What are the key properties of N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide?
N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide has a molecular weight of 290.79 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclohexyl]methyl]-4-cyanobenzamide is sourced from PubChem (CID 114306941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).