N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline

C22H20Cl3NO — CID 126121101

IUPACN-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C22H20Cl3NO/c1-2-17-5-3-4-6-21(17)26-13-16-11-19(24)22(20(25)12-16)27-14-15-7-9-18(23)10-8-15/h3-12,26H,2,13-14H2,1H3
InChIKeyQGIKXJBSGIDBDT-UHFFFAOYSA-N
MW420.77 g/mol
LogP7.40
Rot. Bonds7

About N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline

N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline (PubChem CID 126121101) has the molecular formula C22H20Cl3NO and a molecular weight of 420.77 g/mol. Its IUPAC name is N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline
PubChem CID126121101
Molecular FormulaC22H20Cl3NO
Molecular Weight420.77 g/mol
Exact Mass419.06
IUPAC NameN-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C22H20Cl3NO/c1-2-17-5-3-4-6-21(17)26-13-16-11-19(24)22(20(25)12-16)27-14-15-7-9-18(23)10-8-15/h3-12,26H,2,13-14H2,1H3
InChIKeyQGIKXJBSGIDBDT-UHFFFAOYSA-N
XLogP7.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.77
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126120263
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-2-ethylaniline
CID 126121520
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126122735
N-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methyl]-2-ethylaniline
CID 126117021
N-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-2-ethylaniline
CID 126122856
N-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126123609
N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-2-methylaniline
CID 126128677
N-[(3,5-dichlorophenyl)methyl]-2-ethylaniline
CID 54920225
N-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125539
2-chloro-N-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126184186
N-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-ethylaniline
CID 126125272
3-chloro-N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126128041

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline?
The IUPAC name of N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline (CID 126121101) is N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline.
What is the SMILES notation for N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline?
The canonical SMILES for N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline is CCc1ccccc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline?
The InChIKey is QGIKXJBSGIDBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3NO/c1-2-17-5-3-4-6-21(17)26-13-16-11-19(24)22(20(25)12-16)27-14-15-7-9-18(23)10-8-15/h3-12,26H,2,13-14H2,1H3.
What are the key properties of N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline?
N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline has a molecular weight of 420.77 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-ethylaniline is sourced from PubChem (CID 126121101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).