5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol

C21H27BrClNO3 — CID 66532814

IUPAC5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H27BrClNO3/c1-2-26-20-12-17(14-24-10-4-3-5-11-25)19(22)13-21(20)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24-25H,2-5,10-11,14-15H2,1H3
InChIKeyDOMIJYRSNDWILP-UHFFFAOYSA-N
MW456.81 g/mol
LogP5.33
Rot. Bonds12

About 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol

5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol (PubChem CID 66532814) has the molecular formula C21H27BrClNO3 and a molecular weight of 456.81 g/mol. Its IUPAC name is 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
PubChem CID66532814
Molecular FormulaC21H27BrClNO3
Molecular Weight456.81 g/mol
Exact Mass455.09
IUPAC Name5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
SMILESCCOc1cc(CNCCCCCO)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H27BrClNO3/c1-2-26-20-12-17(14-24-10-4-3-5-11-25)19(22)13-21(20)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24-25H,2-5,10-11,14-15H2,1H3
InChIKeyDOMIJYRSNDWILP-UHFFFAOYSA-N
XLogP5.33
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.81
LogP ≤ 55.33
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

4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66533528
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537828
5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66530663
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
CID 66534180

Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The IUPAC name of 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol (CID 66532814) is 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The canonical SMILES for 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol is CCOc1cc(CNCCCCCO)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
The InChIKey is DOMIJYRSNDWILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrClNO3/c1-2-26-20-12-17(14-24-10-4-3-5-11-25)19(22)13-21(20)27-15-16-6-8-18(23)9-7-16/h6-9,12-13,24-25H,2-5,10-11,14-15H2,1H3.
What are the key properties of 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol?
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol has a molecular weight of 456.81 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol is sourced from PubChem (CID 66532814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).