N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine

C13H19BrN2O2S — CID 126802467

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine
SMILESCc1ccc(CNCCN2CCCS2(=O)=O)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-11-3-4-12(9-13(11)14)10-15-5-7-16-6-2-8-19(16,17)18/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyZEKDOICKUYTLCA-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.88
Rot. Bonds5

About N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine

N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine (PubChem CID 126802467) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine
PubChem CID126802467
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine
SMILESCc1ccc(CNCCN2CCCS2(=O)=O)cc1Br
InChIInChI=1S/C13H19BrN2O2S/c1-11-3-4-12(9-13(11)14)10-15-5-7-16-6-2-8-19(16,17)18/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyZEKDOICKUYTLCA-UHFFFAOYSA-N
XLogP1.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethylamino]methyl]benzonitrile
CID 119123213
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]ethanamine
CID 119123232
N-[(3-bromo-4-methylphenyl)methyl]-1-(1,1-dioxothietan-3-yl)methanamine
CID 167841675
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[(3-bromo-4-methylphenyl)methyl]hexan-1-amine
CID 105401081
N-[(3-bromo-4-methylphenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 105401420
2-[2-(4-methoxy-3-methylphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 82134337
N-[(3-bromo-4-methylphenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405445
N-[(3-bromo-4-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 103880524
N-[(3-bromo-4-methylphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 105401425
N-[(3-bromo-4-methylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 113344499

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine (CID 126802467) is N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine is Cc1ccc(CNCCN2CCCS2(=O)=O)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine?
The InChIKey is ZEKDOICKUYTLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-11-3-4-12(9-13(11)14)10-15-5-7-16-6-2-8-19(16,17)18/h3-4,9,15H,2,5-8,10H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine?
N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine has a molecular weight of 347.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methylphenyl)methyl]-2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethanamine is sourced from PubChem (CID 126802467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).