2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine

C14H20BrNO4S — CID 61057141

IUPAC2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
SMILESCCOc1cc(CCN)cc(Br)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20BrNO4S/c1-2-19-13-8-10(3-5-16)7-12(15)14(13)20-11-4-6-21(17,18)9-11/h7-8,11H,2-6,9,16H2,1H3
InChIKeyDPNFWRVQMYQKEU-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.91
Rot. Bonds6

About 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine

2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine (PubChem CID 61057141) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine.

Molecular Properties

Compound Name2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
PubChem CID61057141
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
SMILESCCOc1cc(CCN)cc(Br)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C14H20BrNO4S/c1-2-19-13-8-10(3-5-16)7-12(15)14(13)20-11-4-6-21(17,18)9-11/h7-8,11H,2-6,9,16H2,1H3
InChIKeyDPNFWRVQMYQKEU-UHFFFAOYSA-N
XLogP1.91
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine
CID 61057142
2-[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]ethanamine
CID 61392040
N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
CID 107742118
2-(3-bromo-5-ethoxy-4-heptoxyphenyl)ethanamine
CID 63420977
3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
CID 54914834
2-[3-bromo-5-ethoxy-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 60906399
2-[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]ethanamine
CID 117483419
methyl 2-[4-(2-aminoethyl)-2-bromo-6-ethoxyphenoxy]acetate
CID 54931340
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134317
1-(3-bromo-4-cyclopentyloxy-5-ethoxyphenyl)-N-methylmethanamine
CID 43626927
2-[3-bromo-4-(3-ethoxypropoxy)-5-methoxyphenyl]ethanamine
CID 65180503

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine?
The IUPAC name of 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine (CID 61057141) is 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine.
What is the SMILES notation for 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine?
The canonical SMILES for 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine is CCOc1cc(CCN)cc(Br)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine?
The InChIKey is DPNFWRVQMYQKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-2-19-13-8-10(3-5-16)7-12(15)14(13)20-11-4-6-21(17,18)9-11/h7-8,11H,2-6,9,16H2,1H3.
What are the key properties of 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine?
2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine has a molecular weight of 378.29 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine is sourced from PubChem (CID 61057141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).