N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

C21H16Cl4N2O — CID 19060225

IUPACN-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESClc1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C21H16Cl4N2O/c22-16-6-4-14(5-7-16)13-28-21-9-8-17(23)10-15(21)11-26-27-12-18-19(24)2-1-3-20(18)25/h1-11,27H,12-13H2/b26-11+
InChIKeyHTOLSFVFKFSFTA-KBKYJPHKSA-N
MW454.18 g/mol
LogP7.00
Rot. Bonds7

About N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19060225) has the molecular formula C21H16Cl4N2O and a molecular weight of 454.18 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19060225
Molecular FormulaC21H16Cl4N2O
Molecular Weight454.18 g/mol
Exact Mass452.00
IUPAC NameN-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESClc1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C21H16Cl4N2O/c22-16-6-4-14(5-7-16)13-28-21-9-8-17(23)10-15(21)11-26-27-12-18-19(24)2-1-3-20(18)25/h1-11,27H,12-13H2/b26-11+
InChIKeyHTOLSFVFKFSFTA-KBKYJPHKSA-N
XLogP7.00
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.18
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245918
N-[(E)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 133169121
N-[(Z)-[5-chloro-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148134
[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 168532744
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059945
(NE)-N-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 42200980
1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126214908
1-(2,6-dichlorophenyl)-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 19059944
(NE)-N-[[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898054
1-(2,6-dichlorophenyl)-N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 19059946
1-(2,6-dichlorophenyl)-N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 19060245
N-[[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 126183458

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19060225) is N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is Clc1ccc(COc2ccc(Cl)cc2/C=N/NCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is HTOLSFVFKFSFTA-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H16Cl4N2O/c22-16-6-4-14(5-7-16)13-28-21-9-8-17(23)10-15(21)11-26-27-12-18-19(24)2-1-3-20(18)25/h1-11,27H,12-13H2/b26-11+.
What are the key properties of N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 454.18 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19060225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).