N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline

C22H20BrClN2O2 — CID 132950633

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
SMILESCCOc1cc(C=NNc2ccccc2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C22H20BrClN2O2/c1-2-27-21-13-16(14-25-26-18-9-4-3-5-10-18)12-19(23)22(21)28-15-17-8-6-7-11-20(17)24/h3-14,26H,2,15H2,1H3
InChIKeyPRRYNRYQNCLUKO-UHFFFAOYSA-N
MW459.77 g/mol
LogP6.53
Rot. Bonds8

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline (PubChem CID 132950633) has the molecular formula C22H20BrClN2O2 and a molecular weight of 459.77 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
PubChem CID132950633
Molecular FormulaC22H20BrClN2O2
Molecular Weight459.77 g/mol
Exact Mass458.04
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
SMILESCCOc1cc(C=NNc2ccccc2)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C22H20BrClN2O2/c1-2-27-21-13-16(14-25-26-18-9-4-3-5-10-18)12-19(23)22(21)28-15-17-8-6-7-11-20(17)24/h3-14,26H,2,15H2,1H3
InChIKeyPRRYNRYQNCLUKO-UHFFFAOYSA-N
XLogP6.53
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.77
LogP ≤ 56.53
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-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
CID 169383336
N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]aniline
CID 94851477
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126120446
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chlorophenyl)acetamide
CID 4548151
2-(4-bromoanilino)-N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]acetamide
CID 126349823
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-chloroanilino)acetamide
CID 126370489
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
CID 110840568
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657867
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345
[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383230
1-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126221758

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline (CID 132950633) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline is CCOc1cc(C=NNc2ccccc2)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline?
The InChIKey is PRRYNRYQNCLUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O2/c1-2-27-21-13-16(14-25-26-18-9-4-3-5-10-18)12-19(23)22(21)28-15-17-8-6-7-11-20(17)24/h3-14,26H,2,15H2,1H3.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline has a molecular weight of 459.77 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline is sourced from PubChem (CID 132950633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).