N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide

C13H15ClN2O2 — CID 114242732

IUPACN-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide
SMILESCN(CCOCCCl)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15ClN2O2/c1-16(6-8-18-7-5-14)13(17)12-4-2-3-11(9-12)10-15/h2-4,9H,5-8H2,1H3
InChIKeyIVPWOLWOGIAUBG-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.89
Rot. Bonds6

About N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide

N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide (PubChem CID 114242732) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide
PubChem CID114242732
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC NameN-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide
SMILESCN(CCOCCCl)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15ClN2O2/c1-16(6-8-18-7-5-14)13(17)12-4-2-3-11(9-12)10-15/h2-4,9H,5-8H2,1H3
InChIKeyIVPWOLWOGIAUBG-UHFFFAOYSA-N
XLogP1.89
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-(3-bromopropyl)-3-cyano-N-methylbenzamide
CID 106441259
3-cyano-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzamide
CID 16567569
3-cyano-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 18120132
N-(2-chloropropyl)-3-cyano-N-methylbenzamide
CID 63393862
N-[2-(2-aminoethoxy)ethyl]-N,3-dimethylbenzamide
CID 114243695
3-cyano-N-[2-(ethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61149660
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
N-[(5-chloro-2-methoxyphenyl)methyl]-3-cyano-N-methylbenzamide
CID 30857850
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
4-[2-(2-chloroethoxy)ethyl-methylamino]benzonitrile
CID 63666709
N-[(4-bromothiophen-2-yl)methyl]-3-cyano-N-methylbenzamide
CID 47042133
3-cyano-N-ethyl-N-(2-hydroxyethyl)benzamide
CID 60653626

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide?
The IUPAC name of N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide (CID 114242732) is N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide.
What is the SMILES notation for N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide?
The canonical SMILES for N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide is CN(CCOCCCl)C(=O)c1cccc(C#N)c1.
What is the InChIKey of N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide?
The InChIKey is IVPWOLWOGIAUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-16(6-8-18-7-5-14)13(17)12-4-2-3-11(9-12)10-15/h2-4,9H,5-8H2,1H3.
What are the key properties of N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide?
N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide has a molecular weight of 266.73 g/mol, XLogP of 1.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethoxy)ethyl]-3-cyano-N-methylbenzamide is sourced from PubChem (CID 114242732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).