N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine

C21H24Cl3NO3 — CID 66531178

IUPACN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCO2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl3NO3/c1-2-26-20-8-15(11-25-12-17-4-3-7-27-17)19(24)10-21(20)28-13-14-5-6-16(22)9-18(14)23/h5-6,8-10,17,25H,2-4,7,11-13H2,1H3
InChIKeyWWWGWSKEEIRGIT-UHFFFAOYSA-N
MW444.79 g/mol
LogP5.89
Rot. Bonds9

About N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 66531178) has the molecular formula C21H24Cl3NO3 and a molecular weight of 444.79 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID66531178
Molecular FormulaC21H24Cl3NO3
Molecular Weight444.79 g/mol
Exact Mass443.08
IUPAC NameN-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCO2)c(Cl)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl3NO3/c1-2-26-20-8-15(11-25-12-17-4-3-7-27-17)19(24)10-21(20)28-13-14-5-6-16(22)9-18(14)23/h5-6,8-10,17,25H,2-4,7,11-13H2,1H3
InChIKeyWWWGWSKEEIRGIT-UHFFFAOYSA-N
XLogP5.89
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.79
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 4722191
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 66533226
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 4716086
N-[(3,5-dichloro-2-ethoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4717405
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66531220
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 27004253
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51992842
N-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51992922
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834252
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 29187254
1-(1,3-benzodioxol-5-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]methanamine
CID 66531218
N-[(2-bromo-4-chlorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 81495268

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine (CID 66531178) is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine is CCOc1cc(CNCC2CCCO2)c(Cl)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is WWWGWSKEEIRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3NO3/c1-2-26-20-8-15(11-25-12-17-4-3-7-27-17)19(24)10-21(20)28-13-14-5-6-16(22)9-18(14)23/h5-6,8-10,17,25H,2-4,7,11-13H2,1H3.
What are the key properties of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 444.79 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 66531178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).