N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine

C14H21BrN2O2S — CID 63072055

IUPACN-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1N1CCS(=O)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-19-7-4-16-11-12-2-3-13(15)10-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3
InChIKeyOAIPCLXSMSIWTQ-UHFFFAOYSA-N
MW361.31 g/mol
LogP1.75
Rot. Bonds6

About N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine

N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63072055) has the molecular formula C14H21BrN2O2S and a molecular weight of 361.31 g/mol. Its IUPAC name is N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63072055
Molecular FormulaC14H21BrN2O2S
Molecular Weight361.31 g/mol
Exact Mass360.05
IUPAC NameN-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1N1CCS(=O)CC1
InChIInChI=1S/C14H21BrN2O2S/c1-19-7-4-16-11-12-2-3-13(15)10-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3
InChIKeyOAIPCLXSMSIWTQ-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 51.75
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-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 63072054
N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63072423
N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 114849440
N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059908
N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070734
2-[1-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798516
1-[5-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanamine
CID 114061775
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
N'-[(2,4-dibromophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107938729
N-[[4-bromo-2-(4-methoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 43373114
2-methoxy-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489195
4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)aniline
CID 65342932

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine (CID 63072055) is N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Br)cc1N1CCS(=O)CC1.
What is the InChIKey of N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is OAIPCLXSMSIWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S/c1-19-7-4-16-11-12-2-3-13(15)10-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3.
What are the key properties of N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 361.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63072055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).