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

C15H23BrN2OS — CID 63059908

IUPACN-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1N1CCCSCC1
InChIInChI=1S/C15H23BrN2OS/c1-19-8-5-17-12-13-3-4-14(16)11-15(13)18-6-2-9-20-10-7-18/h3-4,11,17H,2,5-10,12H2,1H3
InChIKeyBOIOMDGMEAQPPG-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.13
Rot. Bonds6

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

N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 63059908) has the molecular formula C15H23BrN2OS and a molecular weight of 359.33 g/mol. Its IUPAC name is N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID63059908
Molecular FormulaC15H23BrN2OS
Molecular Weight359.33 g/mol
Exact Mass358.07
IUPAC NameN-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Br)cc1N1CCCSCC1
InChIInChI=1S/C15H23BrN2OS/c1-19-8-5-17-12-13-3-4-14(16)11-15(13)18-6-2-9-20-10-7-18/h3-4,11,17H,2,5-10,12H2,1H3
InChIKeyBOIOMDGMEAQPPG-UHFFFAOYSA-N
XLogP3.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.13
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-methoxyethanamine
CID 63072055
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149247
N-[[2-chloro-6-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63060080
N-[[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63070734
N-[(4-bromo-2-thiomorpholin-4-ylphenyl)methyl]-2-methylpropan-1-amine
CID 63058751
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
2-methoxy-N-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 169489195
2-[1-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidin-3-yl]ethanol
CID 114798516
N-[(3-fluoro-4-thiomorpholin-4-ylphenyl)methyl]-2-methoxyethanamine
CID 63058750
1-(4-bromo-2-piperidin-1-ylphenyl)-N-methylmethanamine
CID 43281124
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

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine (CID 63059908) is N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Br)cc1N1CCCSCC1.
What is the InChIKey of N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is BOIOMDGMEAQPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS/c1-19-8-5-17-12-13-3-4-14(16)11-15(13)18-6-2-9-20-10-7-18/h3-4,11,17H,2,5-10,12H2,1H3.
What are the key properties of N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-bromo-2-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 359.33 g/mol, XLogP of 3.13, 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-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63059908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).