N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine

C20H24BrCl2NO2 — CID 66532650

IUPACN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H24BrCl2NO2/c1-4-13(3)24-11-15-8-19(25-5-2)20(10-17(15)21)26-12-14-6-7-16(22)9-18(14)23/h6-10,13,24H,4-5,11-12H2,1-3H3
InChIKeyOVTLRYXISOEHIX-UHFFFAOYSA-N
MW461.23 g/mol
LogP6.62
Rot. Bonds9

About N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine

N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine (PubChem CID 66532650) has the molecular formula C20H24BrCl2NO2 and a molecular weight of 461.23 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
PubChem CID66532650
Molecular FormulaC20H24BrCl2NO2
Molecular Weight461.23 g/mol
Exact Mass459.04
IUPAC NameN-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
SMILESCCOc1cc(CNC(C)CC)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H24BrCl2NO2/c1-4-13(3)24-11-15-8-19(25-5-2)20(10-17(15)21)26-12-14-6-7-16(22)9-18(14)23/h6-10,13,24H,4-5,11-12H2,1-3H3
InChIKeyOVTLRYXISOEHIX-UHFFFAOYSA-N
XLogP6.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.23
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66533264
(2S)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-2-amine
CID 40726644
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3,5-dichloroaniline
CID 66542018
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291448
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
4-bromo-N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]aniline
CID 66541783
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66532679
1-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 66534188
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 66531772
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 66532430

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The IUPAC name of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine (CID 66532650) is N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine is CCOc1cc(CNC(C)CC)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
The InChIKey is OVTLRYXISOEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrCl2NO2/c1-4-13(3)24-11-15-8-19(25-5-2)20(10-17(15)21)26-12-14-6-7-16(22)9-18(14)23/h6-10,13,24H,4-5,11-12H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine?
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine has a molecular weight of 461.23 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine is sourced from PubChem (CID 66532650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).