N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine

C14H20BrNO3S — CID 115961167

IUPACN-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20BrNO3S/c1-3-16-8-11-7-12(15)6-10(2)14(11)19-13-4-5-20(17,18)9-13/h6-7,13,16H,3-5,8-9H2,1-2H3
InChIKeyPCZLZAMXFMWYBX-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.43
Rot. Bonds5

About N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine

N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine (PubChem CID 115961167) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
PubChem CID115961167
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC NameN-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine
SMILESCCNCc1cc(Br)cc(C)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20BrNO3S/c1-3-16-8-11-7-12(15)6-10(2)14(11)19-13-4-5-20(17,18)9-13/h6-7,13,16H,3-5,8-9H2,1-2H3
InChIKeyPCZLZAMXFMWYBX-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine with MolForge

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Related Compounds

1-[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]butan-2-amine
CID 115962977
N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
CID 107742118
3-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]oxolan-2-one
CID 112620232
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
N-[[2-(1,1-dioxothiolan-3-yl)oxy-4-methoxyphenyl]methyl]ethanamine
CID 61269645
N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 61390576
1-[2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]-N-methylmethanamine
CID 112608470
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
4-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]-1,1-dioxothiolan-3-ol
CID 112620953
[5-bromo-3-methyl-2-(4-methylcyclohexyl)oxyphenyl]methanol
CID 112621149
N-[(5-bromo-2-cyclohexyloxy-3-methylphenyl)methyl]propan-2-amine
CID 115961427
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222615

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine (CID 115961167) is N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine is CCNCc1cc(Br)cc(C)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine?
The InChIKey is PCZLZAMXFMWYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-3-16-8-11-7-12(15)6-10(2)14(11)19-13-4-5-20(17,18)9-13/h6-7,13,16H,3-5,8-9H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine?
N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine has a molecular weight of 362.29 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(1,1-dioxothiolan-3-yl)oxy-3-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 115961167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).