N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

C21H15BrCl2I2N2O — CID 19059926

IUPACN-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESClc1cccc(Cl)c1CN/N=C/c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C21H15BrCl2I2N2O/c22-15-6-4-13(5-7-15)12-29-21-19(25)8-14(9-20(21)26)10-27-28-11-16-17(23)2-1-3-18(16)24/h1-10,28H,11-12H2/b27-10+
InChIKeyXQZMDKGJRTZHPX-YPXUMCKCSA-N
MW715.98 g/mol
LogP7.67
Rot. Bonds7

About N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine

N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19059926) has the molecular formula C21H15BrCl2I2N2O and a molecular weight of 715.98 g/mol. Its IUPAC name is N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19059926
Molecular FormulaC21H15BrCl2I2N2O
Molecular Weight715.98 g/mol
Exact Mass713.78
IUPAC NameN-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESClc1cccc(Cl)c1CN/N=C/c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1
InChIInChI=1S/C21H15BrCl2I2N2O/c22-15-6-4-13(5-7-15)12-29-21-19(25)8-14(9-20(21)26)10-27-28-11-16-17(23)2-1-3-18(16)24/h1-10,28H,11-12H2/b27-10+
InChIKeyXQZMDKGJRTZHPX-YPXUMCKCSA-N
XLogP7.67
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.98
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059945
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059948
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]benzamide
CID 126168030
2-(4-bromophenyl)-N-[(Z)-(3,5-diiodo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19061261
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060330
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 98050135
N-[(E)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060327
2-anilino-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126380581
(2S)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126147597
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245650
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19059926) is N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is Clc1cccc(Cl)c1CN/N=C/c1cc(I)c(OCc2ccc(Br)cc2)c(I)c1.
What is the InChIKey of N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is XQZMDKGJRTZHPX-YPXUMCKCSA-N. The full InChI is InChI=1S/C21H15BrCl2I2N2O/c22-15-6-4-13(5-7-15)12-29-21-19(25)8-14(9-20(21)26)10-27-28-11-16-17(23)2-1-3-18(16)24/h1-10,28H,11-12H2/b27-10+.
What are the key properties of N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 715.98 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19059926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).