[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine

C14H20BrNO4S — CID 104658136

IUPAC[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine
SMILESCOCCOc1ccc(C(N)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C14H20BrNO4S/c1-19-5-6-20-13-3-2-10(8-12(13)15)14(16)11-4-7-21(17,18)9-11/h2-3,8,11,14H,4-7,9,16H2,1H3
InChIKeyNNRFLJGSOINZHY-UHFFFAOYSA-N
MW378.29 g/mol
LogP1.91
Rot. Bonds6

About [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine

[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 104658136) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID104658136
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine
SMILESCOCCOc1ccc(C(N)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C14H20BrNO4S/c1-19-5-6-20-13-3-2-10(8-12(13)15)14(16)11-4-7-21(17,18)9-11/h2-3,8,11,14H,4-7,9,16H2,1H3
InChIKeyNNRFLJGSOINZHY-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

Computed Properties (RDKit)

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

Analyze [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bicyclo[3.1.0]hexanyl-[3-bromo-4-(2-methoxyethoxy)phenyl]methanamine
CID 104658143
(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 64906183
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
[3-bromo-4-(2-methoxyethoxy)phenyl]-(2-methyloxolan-3-yl)methanamine
CID 104658180
2-bromo-4-(1-bromo-2-cyclobutylethyl)-1-(2-methoxyethoxy)benzene
CID 103166047
(1S)-1-[3-bromo-4-(2-methoxyethoxy)phenyl]propan-1-ol
CID 104663507
(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103403037
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-cyclopropylpropan-1-one
CID 104657118
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-cyclopentyl-N-methylethanamine
CID 104658264
(4-butan-2-ylphenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905563
5-[amino-(1,1-dioxothiolan-3-yl)methyl]-1,3-dimethylbenzimidazol-2-one
CID 64904756

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine (CID 104658136) is [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine is COCCOc1ccc(C(N)C2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is NNRFLJGSOINZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-19-5-6-20-13-3-2-10(8-12(13)15)14(16)11-4-7-21(17,18)9-11/h2-3,8,11,14H,4-7,9,16H2,1H3.
What are the key properties of [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine?
[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine 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 [3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 104658136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).