N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine

C13H19BrN2S — CID 114062690

IUPACN-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
SMILESCCNCc1ccc(N2CCSCC2)c(Br)c1
InChIInChI=1S/C13H19BrN2S/c1-2-15-10-11-3-4-13(12(14)9-11)16-5-7-17-8-6-16/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyIMUNYRNWZBVHKE-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.11
Rot. Bonds4

About N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine

N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine (PubChem CID 114062690) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
PubChem CID114062690
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC NameN-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
SMILESCCNCc1ccc(N2CCSCC2)c(Br)c1
InChIInChI=1S/C13H19BrN2S/c1-2-15-10-11-3-4-13(12(14)9-11)16-5-7-17-8-6-16/h3-4,9,15H,2,5-8,10H2,1H3
InChIKeyIMUNYRNWZBVHKE-UHFFFAOYSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 81148796
N-[(3,5-difluoro-4-thiomorpholin-4-ylphenyl)methyl]ethanamine
CID 63051774
1-(3-bromo-4-thiomorpholin-4-ylphenyl)ethanone
CID 62908802
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
1-[3-bromo-4-(4-ethylpiperidin-1-yl)phenyl]-N-methylmethanamine
CID 114062756
N-[(3-fluoro-4-thiomorpholin-4-ylphenyl)methyl]-2-methoxyethanamine
CID 63058750
N-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 84753474
N-[(3-methyl-4-thiomorpholin-4-ylphenyl)methyl]propan-2-amine
CID 62121009
1-(2-bromo-4-ethylphenyl)piperazine
CID 84712435
N-[[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]ethanamine
CID 102768820
1-[3-bromo-4-(1,4-thiazepan-4-yl)phenyl]ethanone
CID 55133227

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine (CID 114062690) is N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine is CCNCc1ccc(N2CCSCC2)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine?
The InChIKey is IMUNYRNWZBVHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-2-15-10-11-3-4-13(12(14)9-11)16-5-7-17-8-6-16/h3-4,9,15H,2,5-8,10H2,1H3.
What are the key properties of N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine?
N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine has a molecular weight of 315.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-thiomorpholin-4-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 114062690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).