1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine

C14H22BrNO3S — CID 106721991

IUPAC1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H22BrNO3S/c1-14(2,3)20(17,18)8-7-19-13-6-5-12(15)9-11(13)10-16-4/h5-6,9,16H,7-8,10H2,1-4H3
InChIKeyZDMLKPHOPZRWME-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.76
Rot. Bonds6

About 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine

1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine (PubChem CID 106721991) has the molecular formula C14H22BrNO3S and a molecular weight of 364.31 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
PubChem CID106721991
Molecular FormulaC14H22BrNO3S
Molecular Weight364.31 g/mol
Exact Mass363.05
IUPAC Name1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)ccc1OCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C14H22BrNO3S/c1-14(2,3)20(17,18)8-7-19-13-6-5-12(15)9-11(13)10-16-4/h5-6,9,16H,7-8,10H2,1-4H3
InChIKeyZDMLKPHOPZRWME-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-[5-bromo-2-(3-fluoropropoxy)phenyl]-N-methylmethanamine
CID 81105522
5-bromo-2-(2-tert-butylsulfonylethoxy)benzoic acid
CID 103696888
1-[4-(2-tert-butylsulfonylethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 106722034
3-[4-bromo-2-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 62325278
6-[4-bromo-2-(methylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708771
(1R)-1-[4-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]ethanamine
CID 106722564
1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
CID 55160595
N-[[5-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056495
N-[[2-(2-tert-butylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106721979
1-[5-bromo-2-(2-pyridin-2-ylethoxy)phenyl]-N-methylmethanamine
CID 60891835
3-[4-bromo-2-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63901635
methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
CID 63057679

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine (CID 106721991) is 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine is CNCc1cc(Br)ccc1OCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine?
The InChIKey is ZDMLKPHOPZRWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3S/c1-14(2,3)20(17,18)8-7-19-13-6-5-12(15)9-11(13)10-16-4/h5-6,9,16H,7-8,10H2,1-4H3.
What are the key properties of 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine?
1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine 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 1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 106721991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).