2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine

C15H22BrNO3S — CID 79431152

IUPAC2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCC(c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-20-7-6-17-10-15(12-3-2-4-14(16)9-12)13-5-8-21(18,19)11-13/h2-4,9,13,15,17H,5-8,10-11H2,1H3
InChIKeyNXXMKYBKCXKRJH-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.20
Rot. Bonds7

About 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine

2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine (PubChem CID 79431152) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine
PubChem CID79431152
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCC(c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-20-7-6-17-10-15(12-3-2-4-14(16)9-12)13-5-8-21(18,19)11-13/h2-4,9,13,15,17H,5-8,10-11H2,1H3
InChIKeyNXXMKYBKCXKRJH-UHFFFAOYSA-N
XLogP2.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine
CID 79430224
N-[2-(3-bromophenyl)-2-cyclopropylethyl]propan-1-amine
CID 104819486
2-cycloheptyl-N-(2-methoxyethyl)-2-(3-methylphenyl)ethanamine
CID 82933659
2-(4-bromophenyl)-2-cyclopentyl-N-(2-methoxyethyl)ethanamine
CID 82934214
2-(4-bromophenyl)-2-cycloheptyl-N-(2-methoxyethyl)ethanamine
CID 82934143
3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
CID 79422119
2-cyclopentyl-2-(3,4-dimethylphenyl)-N-(2-methoxyethyl)ethanamine
CID 82937094
N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79433164
2-(3-bromophenyl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82929807
2-(1,1-dioxothiolan-3-yl)-4-ethyl-N-(2-methoxyethyl)hexan-1-amine
CID 82930164
3-(3-bromophenyl)-2-cyclopentyl-N-(2-methoxyethyl)propan-1-amine
CID 82933905
2-(3-bromophenyl)-3-(4-bromothiophen-2-yl)-N-(2-methoxyethyl)propan-1-amine
CID 79431151

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine (CID 79431152) is 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine is COCCNCC(c1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine?
The InChIKey is NXXMKYBKCXKRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-20-7-6-17-10-15(12-3-2-4-14(16)9-12)13-5-8-21(18,19)11-13/h2-4,9,13,15,17H,5-8,10-11H2,1H3.
What are the key properties of 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine?
2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine has a molecular weight of 376.32 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 79431152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).