5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol

C21H26Cl3NO3 — CID 66531655

IUPAC5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H26Cl3NO3/c1-2-27-20-11-15(13-25-9-4-3-5-10-26)19(24)12-21(20)28-14-16-17(22)7-6-8-18(16)23/h6-8,11-12,25-26H,2-5,9-10,13-14H2,1H3
InChIKeyILEWFSKNFNZSAQ-UHFFFAOYSA-N
MW446.80 g/mol
LogP5.88
Rot. Bonds12

About 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol

5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol (PubChem CID 66531655) has the molecular formula C21H26Cl3NO3 and a molecular weight of 446.80 g/mol. Its IUPAC name is 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
PubChem CID66531655
Molecular FormulaC21H26Cl3NO3
Molecular Weight446.80 g/mol
Exact Mass445.10
IUPAC Name5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)c(Cl)cc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H26Cl3NO3/c1-2-27-20-11-15(13-25-9-4-3-5-10-26)19(24)12-21(20)28-14-16-17(22)7-6-8-18(16)23/h6-8,11-12,25-26H,2-5,9-10,13-14H2,1H3
InChIKeyILEWFSKNFNZSAQ-UHFFFAOYSA-N
XLogP5.88
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.80
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methoxypropan-1-amine
CID 66531776
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66531690
5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531698
5-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 66532393
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 66530681
2-[3-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propylamino]ethanol
CID 66537743
2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol
CID 66537534
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cyclopropanamine
CID 66531821
2-[2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66537637
N-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537619
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66531646

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The IUPAC name of 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol (CID 66531655) is 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The canonical SMILES for 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol is CCOc1cc(CNCCCCCO)c(Cl)cc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The InChIKey is ILEWFSKNFNZSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl3NO3/c1-2-27-20-11-15(13-25-9-4-3-5-10-26)19(24)12-21(20)28-14-16-17(22)7-6-8-18(16)23/h6-8,11-12,25-26H,2-5,9-10,13-14H2,1H3.
What are the key properties of 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol has a molecular weight of 446.80 g/mol, XLogP of 5.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol is sourced from PubChem (CID 66531655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).