N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide

C16H19ClN2O — CID 114304169

IUPACN-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
SMILESCC1CCC(CCl)(NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19ClN2O/c1-12-5-7-16(11-17,8-6-12)19-15(20)14-4-2-3-13(9-14)10-18/h2-4,9,12H,5-8,11H2,1H3,(H,19,20)
InChIKeyBKJCARKGHTVFNM-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.48
Rot. Bonds3

About N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide

N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide (PubChem CID 114304169) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide.

Molecular Properties

Compound NameN-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
PubChem CID114304169
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC NameN-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide
SMILESCC1CCC(CCl)(NC(=O)c2cccc(C#N)c2)CC1
InChIInChI=1S/C16H19ClN2O/c1-12-5-7-16(11-17,8-6-12)19-15(20)14-4-2-3-13(9-14)10-18/h2-4,9,12H,5-8,11H2,1H3,(H,19,20)
InChIKeyBKJCARKGHTVFNM-UHFFFAOYSA-N
XLogP3.48
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.48
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

3-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62527858
1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62526001
N-[1-(chloromethyl)-4-methylcyclohexyl]-4-nitrobenzamide
CID 114304298
3-cyano-N-(1-methylcyclobutyl)benzamide
CID 115766115
1-[(3-cyanobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 61294493
N-[1-(aminomethyl)-4-methylcyclohexyl]-3-hydroxybenzamide
CID 63765152
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4,6-trimethylbenzamide
CID 114304211
2-chloro-N-[1-(chloromethyl)-4-methylcyclohexyl]-5-hydroxybenzamide
CID 106503135
3-[[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]methyl]benzonitrile
CID 62526546
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359
3-cyano-N-(3,3-dimethylcyclopentyl)benzamide
CID 115880768
3-(dimethylamino)-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62525606

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide?
The IUPAC name of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide (CID 114304169) is N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide.
What is the SMILES notation for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide?
The canonical SMILES for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide is CC1CCC(CCl)(NC(=O)c2cccc(C#N)c2)CC1.
What is the InChIKey of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide?
The InChIKey is BKJCARKGHTVFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-12-5-7-16(11-17,8-6-12)19-15(20)14-4-2-3-13(9-14)10-18/h2-4,9,12H,5-8,11H2,1H3,(H,19,20).
What are the key properties of N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide?
N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide has a molecular weight of 290.79 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)-4-methylcyclohexyl]-3-cyanobenzamide is sourced from PubChem (CID 114304169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).