N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine

C20H24BrCl2NO2 — CID 66535220

IUPACN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C20H24BrCl2NO2/c1-5-20(2,3)24-11-14-9-18(25-4)19(10-15(14)21)26-12-13-6-7-16(22)17(23)8-13/h6-10,24H,5,11-12H2,1-4H3
InChIKeyAONMHFXEBCHDEH-UHFFFAOYSA-N
MW461.23 g/mol
LogP6.62
Rot. Bonds8

About N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine

N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine (PubChem CID 66535220) has the molecular formula C20H24BrCl2NO2 and a molecular weight of 461.23 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine
PubChem CID66535220
Molecular FormulaC20H24BrCl2NO2
Molecular Weight461.23 g/mol
Exact Mass459.04
IUPAC NameN-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine
SMILESCCC(C)(C)NCc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
InChIInChI=1S/C20H24BrCl2NO2/c1-5-20(2,3)24-11-14-9-18(25-4)19(10-15(14)21)26-12-13-6-7-16(22)17(23)8-13/h6-10,24H,5,11-12H2,1-4H3
InChIKeyAONMHFXEBCHDEH-UHFFFAOYSA-N
XLogP6.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,5-dichloroaniline
CID 66543288
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclohexanamine
CID 66535438
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]naphthalen-1-amine
CID 66543090
3-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 66543128
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-methoxyaniline
CID 66541127
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 66535290
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]cycloheptanamine
CID 66533535
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544716
2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 17056835
methyl 2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxybenzoate
CID 91689328
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine
CID 66533757

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine?
The IUPAC name of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine (CID 66535220) is N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine.
What is the SMILES notation for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine?
The canonical SMILES for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine is CCC(C)(C)NCc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine?
The InChIKey is AONMHFXEBCHDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrCl2NO2/c1-5-20(2,3)24-11-14-9-18(25-4)19(10-15(14)21)26-12-13-6-7-16(22)17(23)8-13/h6-10,24H,5,11-12H2,1-4H3.
What are the key properties of N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine?
N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine has a molecular weight of 461.23 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylbutan-2-amine is sourced from PubChem (CID 66535220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).