1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine

C15H22BrNO3S — CID 115962977

IUPAC1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)cc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-3-13(17)8-11-7-12(16)6-10(2)15(11)20-14-4-5-21(18,19)9-14/h6-7,13-14H,3-5,8-9,17H2,1-2H3
InChIKeyMDBQVZASNSGLLI-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.60
Rot. Bonds5

About 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine

1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine (PubChem CID 115962977) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
PubChem CID115962977
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)cc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-3-13(17)8-11-7-12(16)6-10(2)15(11)20-14-4-5-21(18,19)9-14/h6-7,13-14H,3-5,8-9,17H2,1-2H3
InChIKeyMDBQVZASNSGLLI-UHFFFAOYSA-N
XLogP2.60
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
CID 61057921
N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
CID 115961167
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]butan-2-amine
CID 115958816
1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]propan-2-amine
CID 61057802
1-[2-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]butan-2-amine
CID 61057800
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
1-[5-bromo-3-methyl-2-(oxan-4-ylmethoxy)phenyl]butan-2-amine
CID 115962930
1-[5-bromo-3-methyl-2-(2-methylbutoxy)phenyl]butan-2-amine
CID 112621761
1-(5-bromo-2-hept-6-enoxy-3-methylphenyl)butan-2-amine
CID 107009957
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
1-[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]butan-2-amine
CID 115962988

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine (CID 115962977) is 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine is CCC(N)Cc1cc(Br)cc(C)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine?
The InChIKey is MDBQVZASNSGLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-3-13(17)8-11-7-12(16)6-10(2)15(11)20-14-4-5-21(18,19)9-14/h6-7,13-14H,3-5,8-9,17H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine?
1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine has a molecular weight of 376.32 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine is sourced from PubChem (CID 115962977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).