N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine

C15H24BrNO3S — CID 115961693

IUPACN-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Br)cc(CNC(C)(C)C)c1OCCS(C)(=O)=O
InChIInChI=1S/C15H24BrNO3S/c1-11-8-13(16)9-12(10-17-15(2,3)4)14(11)20-6-7-21(5,18)19/h8-9,17H,6-7,10H2,1-5H3
InChIKeySUAWMMYOGGWUOG-UHFFFAOYSA-N
MW378.33 g/mol
LogP3.07
Rot. Bonds6

About N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 115961693) has the molecular formula C15H24BrNO3S and a molecular weight of 378.33 g/mol. Its IUPAC name is N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID115961693
Molecular FormulaC15H24BrNO3S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC NameN-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Br)cc(CNC(C)(C)C)c1OCCS(C)(=O)=O
InChIInChI=1S/C15H24BrNO3S/c1-11-8-13(16)9-12(10-17-15(2,3)4)14(11)20-6-7-21(5,18)19/h8-9,17H,6-7,10H2,1-5H3
InChIKeySUAWMMYOGGWUOG-UHFFFAOYSA-N
XLogP3.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
N-[[3-bromo-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63059040
N-[[5-bromo-2-(2-bromoprop-2-enoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 112620477
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
N-[[5-bromo-2-(cyclobutylmethoxy)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 115961722
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988
2-[4-bromo-2-[(tert-butylamino)methyl]-6-methylphenoxy]butanoic acid
CID 115961702
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 4715898
N-[[3,5-dimethyl-4-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 54936905
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471749
5-bromo-2-(2-tert-butylsulfonylethoxy)-3-methylbenzaldehyde
CID 106725184

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 115961693) is N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine is Cc1cc(Br)cc(CNC(C)(C)C)c1OCCS(C)(=O)=O.
What is the InChIKey of N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is SUAWMMYOGGWUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3S/c1-11-8-13(16)9-12(10-17-15(2,3)4)14(11)20-6-7-21(5,18)19/h8-9,17H,6-7,10H2,1-5H3.
What are the key properties of N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 378.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-3-methyl-2-(2-methylsulfonylethoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 115961693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).