2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline

C23H22Cl3NO2 — CID 66540746

IUPAC2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2cc(Cl)ccc2Cl)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H22Cl3NO2/c1-3-28-22-10-17(13-27-21-11-18(24)7-8-19(21)25)20(26)12-23(22)29-14-16-6-4-5-15(2)9-16/h4-12,27H,3,13-14H2,1-2H3
InChIKeyHBBJKJXNWJIYBK-UHFFFAOYSA-N
MW450.79 g/mol
LogP7.55
Rot. Bonds8

About 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline

2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline (PubChem CID 66540746) has the molecular formula C23H22Cl3NO2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
PubChem CID66540746
Molecular FormulaC23H22Cl3NO2
Molecular Weight450.79 g/mol
Exact Mass449.07
IUPAC Name2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2cc(Cl)ccc2Cl)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H22Cl3NO2/c1-3-28-22-10-17(13-27-21-11-18(24)7-8-19(21)25)20(26)12-23(22)29-14-16-6-4-5-15(2)9-16/h4-12,27H,3,13-14H2,1-2H3
InChIKeyHBBJKJXNWJIYBK-UHFFFAOYSA-N
XLogP7.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.79
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540707
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
2,4-dichloro-N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]aniline
CID 66542326
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-methyltetrazol-5-amine
CID 66540942
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66538020
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66531414
2,4-dichloro-N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66540853
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]naphthalen-1-amine
CID 66542788
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
CID 66540944
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531293
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66531822
4-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 66540641

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline (CID 66540746) is 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline is CCOc1cc(CNc2cc(Cl)ccc2Cl)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is HBBJKJXNWJIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3NO2/c1-3-28-22-10-17(13-27-21-11-18(24)7-8-19(21)25)20(26)12-23(22)29-14-16-6-4-5-15(2)9-16/h4-12,27H,3,13-14H2,1-2H3.
What are the key properties of 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline has a molecular weight of 450.79 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 66540746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).