N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline

C22H19Cl2NO2 — CID 126124158

IUPACN-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline
SMILESC=CCOc1c(Cl)cc(Cl)cc1CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19Cl2NO2/c1-2-12-26-22-16(13-17(23)14-21(22)24)15-25-18-8-10-20(11-9-18)27-19-6-4-3-5-7-19/h2-11,13-14,25H,1,12,15H2
InChIKeyORXUWYDJMBPEHU-UHFFFAOYSA-N
MW400.31 g/mol
LogP6.96
Rot. Bonds8

About N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline

N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline (PubChem CID 126124158) has the molecular formula C22H19Cl2NO2 and a molecular weight of 400.31 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline
PubChem CID126124158
Molecular FormulaC22H19Cl2NO2
Molecular Weight400.31 g/mol
Exact Mass399.08
IUPAC NameN-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline
SMILESC=CCOc1c(Cl)cc(Cl)cc1CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H19Cl2NO2/c1-2-12-26-22-16(13-17(23)14-21(22)24)15-25-18-8-10-20(11-9-18)27-19-6-4-3-5-7-19/h2-11,13-14,25H,1,12,15H2
InChIKeyORXUWYDJMBPEHU-UHFFFAOYSA-N
XLogP6.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.31
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126127653
3-chloro-N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-methylaniline
CID 126120959
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]aniline
CID 126122407
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126128028
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126116306
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126141207
N-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenoxyaniline
CID 126124597
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenoxyaniline
CID 126121340
N-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126118175
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028
3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28830718

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline?
The IUPAC name of N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline (CID 126124158) is N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline.
What is the SMILES notation for N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline?
The canonical SMILES for N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline is C=CCOc1c(Cl)cc(Cl)cc1CNc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline?
The InChIKey is ORXUWYDJMBPEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO2/c1-2-12-26-22-16(13-17(23)14-21(22)24)15-25-18-8-10-20(11-9-18)27-19-6-4-3-5-7-19/h2-11,13-14,25H,1,12,15H2.
What are the key properties of N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline?
N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline has a molecular weight of 400.31 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-prop-2-enoxyphenyl)methyl]-4-phenoxyaniline is sourced from PubChem (CID 126124158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).