N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

C18H21Br2NO3S — CID 112800115

IUPACN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCCOc1c(Br)cc(CNC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C18H21Br2NO3S/c1-4-24-18-16(19)9-13(10-17(18)20)11-21-12(2)14-5-7-15(8-6-14)25(3,22)23/h5-10,12,21H,4,11H2,1-3H3
InChIKeyAULTZKXAFRWDFZ-UHFFFAOYSA-N
MW491.25 g/mol
LogP4.86
Rot. Bonds7

About N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (PubChem CID 112800115) has the molecular formula C18H21Br2NO3S and a molecular weight of 491.25 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
PubChem CID112800115
Molecular FormulaC18H21Br2NO3S
Molecular Weight491.25 g/mol
Exact Mass488.96
IUPAC NameN-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
SMILESCCOc1c(Br)cc(CNC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br
InChIInChI=1S/C18H21Br2NO3S/c1-4-24-18-16(19)9-13(10-17(18)20)11-21-12(2)14-5-7-15(8-6-14)25(3,22)23/h5-10,12,21H,4,11H2,1-3H3
InChIKeyAULTZKXAFRWDFZ-UHFFFAOYSA-N
XLogP4.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.25
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 112800109
(1R)-N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 30620804
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 78894013
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
(1R)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 2238336
(1R)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351806
methyl (2S)-2-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propanoate
CID 43786720
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 2950817
2-ethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115724383
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599696
4-[1-[(4-bromophenyl)methylamino]ethyl]benzenesulfonamide
CID 43426311
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904272

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The IUPAC name of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine (CID 112800115) is N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine.
What is the SMILES notation for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The canonical SMILES for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is CCOc1c(Br)cc(CNC(C)c2ccc(S(C)(=O)=O)cc2)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
The InChIKey is AULTZKXAFRWDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2NO3S/c1-4-24-18-16(19)9-13(10-17(18)20)11-21-12(2)14-5-7-15(8-6-14)25(3,22)23/h5-10,12,21H,4,11H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine?
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine has a molecular weight of 491.25 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(4-methylsulfonylphenyl)ethanamine is sourced from PubChem (CID 112800115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).