2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile

C11H13ClN2O — CID 56840735

IUPAC2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile
SMILESCOCCNC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O/c1-15-7-6-14-11(8-13)9-2-4-10(12)5-3-9/h2-5,11,14H,6-7H2,1H3
InChIKeyPFBHMEDXFOXEQN-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.14
Rot. Bonds5

About 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile

2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile (PubChem CID 56840735) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile
PubChem CID56840735
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile
SMILESCOCCNC(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN2O/c1-15-7-6-14-11(8-13)9-2-4-10(12)5-3-9/h2-5,11,14H,6-7H2,1H3
InChIKeyPFBHMEDXFOXEQN-UHFFFAOYSA-N
XLogP2.14
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.14
H-Bond Donors ≤ 51
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 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile (CID 56840735) is 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile is COCCNC(C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile?
The InChIKey is PFBHMEDXFOXEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-15-7-6-14-11(8-13)9-2-4-10(12)5-3-9/h2-5,11,14H,6-7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile?
2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(2-methoxyethylamino)acetonitrile is sourced from PubChem (CID 56840735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).