N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

C23H22BrClN2O3 — CID 17245640

IUPACN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C23H22BrClN2O3/c1-28-21-6-4-3-5-18(21)14-27-26-13-17-11-20(24)23(22(12-17)29-2)30-15-16-7-9-19(25)10-8-16/h3-13,27H,14-15H2,1-2H3/b26-13+
InChIKeyJTKRXWCKFJMDPZ-LGJNPRDNSA-N
MW489.80 g/mol
LogP5.82
Rot. Bonds9

About N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (PubChem CID 17245640) has the molecular formula C23H22BrClN2O3 and a molecular weight of 489.80 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
PubChem CID17245640
Molecular FormulaC23H22BrClN2O3
Molecular Weight489.80 g/mol
Exact Mass488.05
IUPAC NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CN/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C23H22BrClN2O3/c1-28-21-6-4-3-5-18(21)14-27-26-13-17-11-20(24)23(22(12-17)29-2)30-15-16-7-9-19(25)10-8-16/h3-13,27H,14-15H2,1-2H3/b26-13+
InChIKeyJTKRXWCKFJMDPZ-LGJNPRDNSA-N
XLogP5.82
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245650
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29147588
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19059948
4-[[2-bromo-6-ethoxy-4-[(E)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 17246043
4-[[2-bromo-6-ethoxy-4-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 29148432
N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245610
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945077
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydroxylamine
CID 1321073
N-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 29148370
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]urea
CID 6872768
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 99945039
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 124543066

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine (CID 17245640) is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CN/N=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
The InChIKey is JTKRXWCKFJMDPZ-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H22BrClN2O3/c1-28-21-6-4-3-5-18(21)14-27-26-13-17-11-20(24)23(22(12-17)29-2)30-15-16-7-9-19(25)10-8-16/h3-13,27H,14-15H2,1-2H3/b26-13+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine?
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine has a molecular weight of 489.80 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 17245640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).