5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol

C21H26Cl2FNO3 — CID 66531698

IUPAC5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)c(Cl)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C21H26Cl2FNO3/c1-2-27-20-10-16(13-25-8-4-3-5-9-26)19(23)12-21(20)28-14-15-6-7-17(24)11-18(15)22/h6-7,10-12,25-26H,2-5,8-9,13-14H2,1H3
InChIKeyNDDWBJLLPWQQSM-UHFFFAOYSA-N
MW430.35 g/mol
LogP5.36
Rot. Bonds12

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

5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol (PubChem CID 66531698) has the molecular formula C21H26Cl2FNO3 and a molecular weight of 430.35 g/mol. Its IUPAC name is 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
PubChem CID66531698
Molecular FormulaC21H26Cl2FNO3
Molecular Weight430.35 g/mol
Exact Mass429.13
IUPAC Name5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)c(Cl)cc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C21H26Cl2FNO3/c1-2-27-20-10-16(13-25-8-4-3-5-9-26)19(23)12-21(20)28-14-15-6-7-17(24)11-18(15)22/h6-7,10-12,25-26H,2-5,8-9,13-14H2,1H3
InChIKeyNDDWBJLLPWQQSM-UHFFFAOYSA-N
XLogP5.36
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66530056
5-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66531655
1-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
CID 66531708
2-[3-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propylamino]ethanol
CID 66537534
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 66538063
5-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]pentan-1-ol
CID 66532393
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66530045
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236
2-[2-[[2-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethylamino]ethanol
CID 66537571
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(2-methoxyphenyl)methanamine
CID 66531659
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 66531623
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The IUPAC name of 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol (CID 66531698) is 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The canonical SMILES for 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol is CCOc1cc(CNCCCCCO)c(Cl)cc1OCc1ccc(F)cc1Cl.
What is the InChIKey of 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The InChIKey is NDDWBJLLPWQQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2FNO3/c1-2-27-20-10-16(13-25-8-4-3-5-9-26)19(23)12-21(20)28-14-15-6-7-17(24)11-18(15)22/h6-7,10-12,25-26H,2-5,8-9,13-14H2,1H3.
What are the key properties of 5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
5-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol has a molecular weight of 430.35 g/mol, XLogP of 5.36, 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-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol is sourced from PubChem (CID 66531698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).