3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile

C12H15ClN2O — CID 133445957

IUPAC3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile
SMILESCCOCCN(C)c1c(Cl)cccc1C#N
InChIInChI=1S/C12H15ClN2O/c1-3-16-8-7-15(2)12-10(9-14)5-4-6-11(12)13/h4-6H,3,7-8H2,1-2H3
InChIKeyBXTUZYDWKXNXTG-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.68
Rot. Bonds5

About 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile

3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile (PubChem CID 133445957) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile
PubChem CID133445957
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile
SMILESCCOCCN(C)c1c(Cl)cccc1C#N
InChIInChI=1S/C12H15ClN2O/c1-3-16-8-7-15(2)12-10(9-14)5-4-6-11(12)13/h4-6H,3,7-8H2,1-2H3
InChIKeyBXTUZYDWKXNXTG-UHFFFAOYSA-N
XLogP2.68
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile?
The IUPAC name of 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile (CID 133445957) is 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile is CCOCCN(C)c1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile?
The InChIKey is BXTUZYDWKXNXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-16-8-7-15(2)12-10(9-14)5-4-6-11(12)13/h4-6H,3,7-8H2,1-2H3.
What are the key properties of 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile?
3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 133445957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).