N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine

C15H16BrNS — CID 114061062

IUPACN-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine
SMILESCCNCc1ccc(Sc2ccccc2)cc1Br
InChIInChI=1S/C15H16BrNS/c1-2-17-11-12-8-9-14(10-15(12)16)18-13-6-4-3-5-7-13/h3-10,17H,2,11H2,1H3
InChIKeyMRBAFTBTBHRVSA-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.71
Rot. Bonds5

About N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine

N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine (PubChem CID 114061062) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine
PubChem CID114061062
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC NameN-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine
SMILESCCNCc1ccc(Sc2ccccc2)cc1Br
InChIInChI=1S/C15H16BrNS/c1-2-17-11-12-8-9-14(10-15(12)16)18-13-6-4-3-5-7-13/h3-10,17H,2,11H2,1H3
InChIKeyMRBAFTBTBHRVSA-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-phenylsulfanylphenyl)-N-methylmethanamine
CID 114061063
N-[(2-phenylsulfanylphenyl)methyl]ethanamine
CID 21402704
1-[2-bromo-4-(3-fluorophenyl)sulfanylphenyl]-N-methylmethanamine
CID 114061115
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
2-bromo-4-(4-bromophenyl)sulfanyl-1-ethylbenzene
CID 91877676
1-(2-bromo-4-phenylsulfanylphenyl)ethanone
CID 66885963
1-(2-chloro-4-phenylsulfanylphenyl)-N-methylmethanamine
CID 114064942
N-[(4-benzylsulfanyl-2-methylphenyl)methyl]ethanamine
CID 63806980
N-[[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63807555
[2-bromo-4-(ethylaminosulfanyl)phenyl]methanol
CID 134514303
N-[[2-(2-bromophenyl)sulfanyl-5-chlorophenyl]methyl]ethanamine
CID 114864304
2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
CID 91877682

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine (CID 114061062) is N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine is CCNCc1ccc(Sc2ccccc2)cc1Br.
What is the InChIKey of N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine?
The InChIKey is MRBAFTBTBHRVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c1-2-17-11-12-8-9-14(10-15(12)16)18-13-6-4-3-5-7-13/h3-10,17H,2,11H2,1H3.
What are the key properties of N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine?
N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine has a molecular weight of 322.27 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-phenylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 114061062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).