4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol

C20H24BrCl2NO3 — CID 66533528

IUPAC4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CNCCCCO)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24BrCl2NO3/c1-2-26-19-10-15(12-24-7-3-4-8-25)16(21)11-20(19)27-13-14-5-6-17(22)18(23)9-14/h5-6,9-11,24-25H,2-4,7-8,12-13H2,1H3
InChIKeyMLUHYSNSBFGLSC-UHFFFAOYSA-N
MW477.23 g/mol
LogP5.60
Rot. Bonds11

About 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol

4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (PubChem CID 66533528) has the molecular formula C20H24BrCl2NO3 and a molecular weight of 477.23 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
PubChem CID66533528
Molecular FormulaC20H24BrCl2NO3
Molecular Weight477.23 g/mol
Exact Mass475.03
IUPAC Name4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CNCCCCO)c(Br)cc1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24BrCl2NO3/c1-2-26-19-10-15(12-24-7-3-4-8-25)16(21)11-20(19)27-13-14-5-6-17(22)18(23)9-14/h5-6,9-11,24-25H,2-4,7-8,12-13H2,1H3
InChIKeyMLUHYSNSBFGLSC-UHFFFAOYSA-N
XLogP5.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.23
LogP ≤ 55.60
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-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757
5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]pentan-1-ol
CID 66532814
4-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 66530581
N'-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537948
N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66532143
5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66537828
2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylamino]ethanol
CID 66532238
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
CID 66533535
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
N-[[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66532674
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The IUPAC name of 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (CID 66533528) is 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is CCOc1cc(CNCCCCO)c(Br)cc1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The InChIKey is MLUHYSNSBFGLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrCl2NO3/c1-2-26-19-10-15(12-24-7-3-4-8-25)16(21)11-20(19)27-13-14-5-6-17(22)18(23)9-14/h5-6,9-11,24-25H,2-4,7-8,12-13H2,1H3.
What are the key properties of 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol has a molecular weight of 477.23 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is sourced from PubChem (CID 66533528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).