N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine

C14H22BrNO3S — CID 63059040

IUPACN-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(Br)c1OCCS(C)(=O)=O
InChIInChI=1S/C14H22BrNO3S/c1-14(2,3)16-10-11-6-5-7-12(15)13(11)19-8-9-20(4,17)18/h5-7,16H,8-10H2,1-4H3
InChIKeyGNRUQUGYOSVNSG-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.76
Rot. Bonds6

About N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63059040) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63059040
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC NameN-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cccc(Br)c1OCCS(C)(=O)=O
InChIInChI=1S/C14H22BrNO3S/c1-14(2,3)16-10-11-6-5-7-12(15)13(11)19-8-9-20(4,17)18/h5-7,16H,8-10H2,1-4H3
InChIKeyGNRUQUGYOSVNSG-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-bromo-2-(2-methylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 61390154
1-bromo-3-(bromomethyl)-2-(2-methylsulfonylethoxy)benzene
CID 61392210
[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methanamine
CID 61389794
N-[[3-bromo-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114471631
N-[[3-bromo-2-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63774723
N-[[3-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 116615095
N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 115961693
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 63059393
N-[[3-bromo-2-(2-ethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 82925959
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55192514
N-[[3-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983268
1-(chloromethyl)-3-methyl-2-(2-methylsulfonylethoxy)benzene
CID 112613387

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 63059040) is N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cccc(Br)c1OCCS(C)(=O)=O.
What is the InChIKey of N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is GNRUQUGYOSVNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-14(2,3)16-10-11-6-5-7-12(15)13(11)19-8-9-20(4,17)18/h5-7,16H,8-10H2,1-4H3.
What are the key properties of N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 364.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63059040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).