N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline

C17H17BrCl2N2O2 — CID 110840568

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
SMILESCCOc1cc(C=NNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCC
InChIInChI=1S/C17H17BrCl2N2O2/c1-3-23-16-8-11(7-13(18)17(16)24-4-2)10-21-22-12-5-6-14(19)15(20)9-12/h5-10,22H,3-4H2,1-2H3
InChIKeyJRKQYBSVPLTWCP-UHFFFAOYSA-N
MW432.15 g/mol
LogP6.00
Rot. Bonds7

About N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline

N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline (PubChem CID 110840568) has the molecular formula C17H17BrCl2N2O2 and a molecular weight of 432.15 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
PubChem CID110840568
Molecular FormulaC17H17BrCl2N2O2
Molecular Weight432.15 g/mol
Exact Mass429.99
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline
SMILESCCOc1cc(C=NNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCC
InChIInChI=1S/C17H17BrCl2N2O2/c1-3-23-16-8-11(7-13(18)17(16)24-4-2)10-21-22-12-5-6-14(19)15(20)9-12/h5-10,22H,3-4H2,1-2H3
InChIKeyJRKQYBSVPLTWCP-UHFFFAOYSA-N
XLogP6.00
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.15
LogP ≤ 56.00
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-bromo-4,5-diethoxyphenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841950
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
CID 110506158
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]aniline
CID 132950633
4-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 110841167
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 110510809
ethyl 2-[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenoxy]acetate
CID 169383345
[2-bromo-6-ethoxy-4-[(phenylhydrazinylidene)methyl]phenyl] acetate
CID 169383230
3,4-dichloro-N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]aniline
CID 110840523
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
CID 110514861
N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]aniline
CID 94851477
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
CID 7971829
3-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methoxyaniline
CID 110505319

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline (CID 110840568) is N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline is CCOc1cc(C=NNc2ccc(Cl)c(Cl)c2)cc(Br)c1OCC.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline?
The InChIKey is JRKQYBSVPLTWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrCl2N2O2/c1-3-23-16-8-11(7-13(18)17(16)24-4-2)10-21-22-12-5-6-14(19)15(20)9-12/h5-10,22H,3-4H2,1-2H3.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline?
N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline has a molecular weight of 432.15 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-3,4-dichloroaniline is sourced from PubChem (CID 110840568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).