2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol

C19H20Cl2N2O — CID 2731662

IUPAC2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCCCC1
InChIInChI=1S/C19H20Cl2N2O/c20-15-11-14(19(24)16(21)12-15)13-22-17-7-3-4-8-18(17)23-9-5-1-2-6-10-23/h3-4,7-8,11-13,24H,1-2,5-6,9-10H2/b22-13+
InChIKeySSTLDSGHYFZOPB-LPYMAVHISA-N
MW363.29 g/mol
LogP5.83
Rot. Bonds3

About 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol

2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol (PubChem CID 2731662) has the molecular formula C19H20Cl2N2O and a molecular weight of 363.29 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol
PubChem CID2731662
Molecular FormulaC19H20Cl2N2O
Molecular Weight363.29 g/mol
Exact Mass362.10
IUPAC Name2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCCCC1
InChIInChI=1S/C19H20Cl2N2O/c20-15-11-14(19(24)16(21)12-15)13-22-17-7-3-4-8-18(17)23-9-5-1-2-6-10-23/h3-4,7-8,11-13,24H,1-2,5-6,9-10H2/b22-13+
InChIKeySSTLDSGHYFZOPB-LPYMAVHISA-N
XLogP5.83
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.29
LogP ≤ 55.83
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-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol (CID 2731662) is 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1N1CCCCCC1.
What is the InChIKey of 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol?
The InChIKey is SSTLDSGHYFZOPB-LPYMAVHISA-N. The full InChI is InChI=1S/C19H20Cl2N2O/c20-15-11-14(19(24)16(21)12-15)13-22-17-7-3-4-8-18(17)23-9-5-1-2-6-10-23/h3-4,7-8,11-13,24H,1-2,5-6,9-10H2/b22-13+.
What are the key properties of 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol?
2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol has a molecular weight of 363.29 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)phenyl]iminomethyl]-4,6-dichlorophenol is sourced from PubChem (CID 2731662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).