N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline

C16H16BrClN2O2 — CID 110506158

IUPACN-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
SMILESCCOc1c(Br)cc(/C=N/Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C16H16BrClN2O2/c1-3-22-16-14(17)8-11(9-15(16)21-2)10-19-20-13-6-4-12(18)5-7-13/h4-10,20H,3H2,1-2H3/b19-10+
InChIKeyRPTRVXIYGNGRNR-VXLYETTFSA-N
MW383.67 g/mol
LogP4.96
Rot. Bonds6

About N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline

N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline (PubChem CID 110506158) has the molecular formula C16H16BrClN2O2 and a molecular weight of 383.67 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
PubChem CID110506158
Molecular FormulaC16H16BrClN2O2
Molecular Weight383.67 g/mol
Exact Mass382.01
IUPAC NameN-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
SMILESCCOc1c(Br)cc(/C=N/Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C16H16BrClN2O2/c1-3-22-16-14(17)8-11(9-15(16)21-2)10-19-20-13-6-4-12(18)5-7-13/h4-10,20H,3H2,1-2H3/b19-10+
InChIKeyRPTRVXIYGNGRNR-VXLYETTFSA-N
XLogP4.96
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.67
LogP ≤ 54.96
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

4-chloro-N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]aniline
CID 110506062
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
CID 7971829
2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 19579336
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9013303
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
CID 110840568
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077
N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110504940
methyl 2-[2-bromo-6-methoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383445
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxyaniline
CID 110508918

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline?
The IUPAC name of N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline (CID 110506158) is N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline.
What is the SMILES notation for N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline?
The canonical SMILES for N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline is CCOc1c(Br)cc(/C=N/Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline?
The InChIKey is RPTRVXIYGNGRNR-VXLYETTFSA-N. The full InChI is InChI=1S/C16H16BrClN2O2/c1-3-22-16-14(17)8-11(9-15(16)21-2)10-19-20-13-6-4-12(18)5-7-13/h4-10,20H,3H2,1-2H3/b19-10+.
What are the key properties of N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline?
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline has a molecular weight of 383.67 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline is sourced from PubChem (CID 110506158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).