2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile

C12H15ClN2O — CID 81056253

IUPAC2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
SMILESCCOCCN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O/c1-3-16-7-6-15(2)11-5-4-10(9-14)12(13)8-11/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHFBKMBSCJFDRTK-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.68
Rot. Bonds5

About 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile

2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile (PubChem CID 81056253) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
PubChem CID81056253
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
SMILESCCOCCN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O/c1-3-16-7-6-15(2)11-5-4-10(9-14)12(13)8-11/h4-5,8H,3,6-7H2,1-2H3
InChIKeyHFBKMBSCJFDRTK-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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Related Compounds

2-chloro-4-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226542
2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 80708433
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 62944238
3-chloro-2-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 133445957
4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile
CID 113285627
4-[2-ethoxyethyl(methyl)amino]pyridine-2-carbonitrile
CID 81055827
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
CID 55152425
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile
CID 82966288
2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
CID 79033362
4-N-(2-ethoxyethyl)-4-N-methylbenzene-1,2,4-triamine
CID 106751027
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile (CID 81056253) is 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile is CCOCCN(C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile?
The InChIKey is HFBKMBSCJFDRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-16-7-6-15(2)11-5-4-10(9-14)12(13)8-11/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile?
2-chloro-4-[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 2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 81056253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).