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

C22H19BrCl2N2O2 — CID 19059948

IUPACN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H19BrCl2N2O2/c1-28-21-11-16(12-26-27-13-17-19(24)8-5-9-20(17)25)10-18(23)22(21)29-14-15-6-3-2-4-7-15/h2-12,27H,13-14H2,1H3/b26-12+
InChIKeyLGPOTBJOGCFUMF-RPPGKUMJSA-N
MW494.22 g/mol
LogP6.47
Rot. Bonds8

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

N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine (PubChem CID 19059948) has the molecular formula C22H19BrCl2N2O2 and a molecular weight of 494.22 g/mol. Its IUPAC name is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
PubChem CID19059948
Molecular FormulaC22H19BrCl2N2O2
Molecular Weight494.22 g/mol
Exact Mass492.00
IUPAC NameN-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
SMILESCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C22H19BrCl2N2O2/c1-28-21-11-16(12-26-27-13-17-19(24)8-5-9-20(17)25)10-18(23)22(21)29-14-15-6-3-2-4-7-15/h2-12,27H,13-14H2,1H3/b26-12+
InChIKeyLGPOTBJOGCFUMF-RPPGKUMJSA-N
XLogP6.47
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.22
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245640
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147588
N'-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-N-(2-chlorophenyl)propanediamide
CID 4540303
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110508918
methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 5009663
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059945
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059893
N-[(Z)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945177
N-[(Z)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 98050135
N-[(E)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060280
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126144617

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The IUPAC name of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine (CID 19059948) is N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine.
What is the SMILES notation for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The canonical SMILES for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine is COc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Br)c1OCc1ccccc1.
What is the InChIKey of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
The InChIKey is LGPOTBJOGCFUMF-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H19BrCl2N2O2/c1-28-21-11-16(12-26-27-13-17-19(24)8-5-9-20(17)25)10-18(23)22(21)29-14-15-6-3-2-4-7-15/h2-12,27H,13-14H2,1H3/b26-12+.
What are the key properties of N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine?
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine has a molecular weight of 494.22 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine is sourced from PubChem (CID 19059948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).