5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol

C21H27BrFNO3 — CID 66533162

IUPAC5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C21H27BrFNO3/c1-2-26-20-12-17(14-24-10-6-3-7-11-25)18(22)13-21(20)27-15-16-8-4-5-9-19(16)23/h4-5,8-9,12-13,24-25H,2-3,6-7,10-11,14-15H2,1H3
InChIKeyFBDRPWAEBIEGOM-UHFFFAOYSA-N
MW440.35 g/mol
LogP4.82
Rot. Bonds12

About 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol

5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol (PubChem CID 66533162) has the molecular formula C21H27BrFNO3 and a molecular weight of 440.35 g/mol. Its IUPAC name is 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
PubChem CID66533162
Molecular FormulaC21H27BrFNO3
Molecular Weight440.35 g/mol
Exact Mass439.12
IUPAC Name5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C21H27BrFNO3/c1-2-26-20-12-17(14-24-10-6-3-7-11-25)18(22)13-21(20)27-15-16-8-4-5-9-19(16)23/h4-5,8-9,12-13,24-25H,2-3,6-7,10-11,14-15H2,1H3
InChIKeyFBDRPWAEBIEGOM-UHFFFAOYSA-N
XLogP4.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 54.82
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-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814
2-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]acetic acid
CID 66533045
5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66534890
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534758
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66533528
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66541868
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 66533150
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722755

Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol?
The IUPAC name of 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol (CID 66533162) is 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol?
The canonical SMILES for 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol is CCOc1cc(CNCCCCCO)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol?
The InChIKey is FBDRPWAEBIEGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrFNO3/c1-2-26-20-12-17(14-24-10-6-3-7-11-25)18(22)13-21(20)27-15-16-8-4-5-9-19(16)23/h4-5,8-9,12-13,24-25H,2-3,6-7,10-11,14-15H2,1H3.
What are the key properties of 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol?
5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol has a molecular weight of 440.35 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol is sourced from PubChem (CID 66533162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).