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

C23H22Cl3NO2 — CID 66540707

IUPAC3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2cc(Cl)cc(Cl)c2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H22Cl3NO2/c1-3-28-22-8-17(13-27-20-10-18(24)9-19(25)11-20)21(26)12-23(22)29-14-16-6-4-5-15(2)7-16/h4-12,27H,3,13-14H2,1-2H3
InChIKeyTZRHGRWVNUKDPK-UHFFFAOYSA-N
MW450.79 g/mol
LogP7.55
Rot. Bonds8

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

3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline (PubChem CID 66540707) has the molecular formula C23H22Cl3NO2 and a molecular weight of 450.79 g/mol. Its IUPAC name is 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
PubChem CID66540707
Molecular FormulaC23H22Cl3NO2
Molecular Weight450.79 g/mol
Exact Mass449.07
IUPAC Name3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
SMILESCCOc1cc(CNc2cc(Cl)cc(Cl)c2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C23H22Cl3NO2/c1-3-28-22-8-17(13-27-20-10-18(24)9-19(25)11-20)21(26)12-23(22)29-14-16-6-4-5-15(2)7-16/h4-12,27H,3,13-14H2,1-2H3
InChIKeyTZRHGRWVNUKDPK-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-[(4-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540699
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540746
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
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531293
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-propyltetrazol-5-amine
CID 66540944
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-4-fluoroaniline
CID 66542323
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66531822
N-[(2-chloro-4,5-diethoxyphenyl)methyl]aniline
CID 66541803
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540779

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The IUPAC name of 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline (CID 66540707) is 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline.
What is the SMILES notation for 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The canonical SMILES for 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline is CCOc1cc(CNc2cc(Cl)cc(Cl)c2)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
The InChIKey is TZRHGRWVNUKDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3NO2/c1-3-28-22-8-17(13-27-20-10-18(24)9-19(25)11-20)21(26)12-23(22)29-14-16-6-4-5-15(2)7-16/h4-12,27H,3,13-14H2,1-2H3.
What are the key properties of 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline?
3,5-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 3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline is sourced from PubChem (CID 66540707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).