2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol

C17H16Cl2N2O — CID 937337

IUPAC2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1
InChIInChI=1S/C17H16Cl2N2O/c18-13-9-12(17(22)14(19)10-13)11-20-15-5-1-2-6-16(15)21-7-3-4-8-21/h1-2,5-6,9-11,22H,3-4,7-8H2/b20-11+
InChIKeyOBRPTBMTKGIPQL-RGVLZGJSSA-N
MW335.23 g/mol
LogP5.05
Rot. Bonds3

About 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol

2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol (PubChem CID 937337) has the molecular formula C17H16Cl2N2O and a molecular weight of 335.23 g/mol. Its IUPAC name is 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
PubChem CID937337
Molecular FormulaC17H16Cl2N2O
Molecular Weight335.23 g/mol
Exact Mass334.06
IUPAC Name2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1
InChIInChI=1S/C17H16Cl2N2O/c18-13-9-12(17(22)14(19)10-13)11-20-15-5-1-2-6-16(15)21-7-3-4-8-21/h1-2,5-6,9-11,22H,3-4,7-8H2/b20-11+
InChIKeyOBRPTBMTKGIPQL-RGVLZGJSSA-N
XLogP5.05
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol (CID 937337) is 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol is Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCC1.
What is the InChIKey of 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol?
The InChIKey is OBRPTBMTKGIPQL-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H16Cl2N2O/c18-13-9-12(17(22)14(19)10-13)11-20-15-5-1-2-6-16(15)21-7-3-4-8-21/h1-2,5-6,9-11,22H,3-4,7-8H2/b20-11+.
What are the key properties of 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol?
2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol has a molecular weight of 335.23 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(2-pyrrolidin-1-ylphenyl)iminomethyl]phenol is sourced from PubChem (CID 937337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).