N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine

C15H15BrN2O2S — CID 63807291

IUPACN-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O2S/c1-2-17-10-11-3-4-12(16)9-15(11)21-14-7-5-13(6-8-14)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyVVGBUMAIAIFYAG-UHFFFAOYSA-N
MW367.27 g/mol
LogP4.62
Rot. Bonds6

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

N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine (PubChem CID 63807291) has the molecular formula C15H15BrN2O2S and a molecular weight of 367.27 g/mol. Its IUPAC name is N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
PubChem CID63807291
Molecular FormulaC15H15BrN2O2S
Molecular Weight367.27 g/mol
Exact Mass366.00
IUPAC NameN-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(Br)cc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H15BrN2O2S/c1-2-17-10-11-3-4-12(16)9-15(11)21-14-7-5-13(6-8-14)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyVVGBUMAIAIFYAG-UHFFFAOYSA-N
XLogP4.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine
CID 63808522
N-[[4-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63807555
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
N-[[4-bromo-2-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 63813198
1,2-diethyl-4-(4-nitrophenyl)sulfanylbenzene
CID 91879901
2,6-dibromo-4-[[2-(4-nitrophenyl)sulfanylphenyl]methylamino]phenol
CID 69012091
N-[[5-methyl-6-(4-nitrophenyl)sulfanyl-3-pyridinyl]methyl]ethanamine
CID 80628228
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375
N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63809489
2-(4-bromophenyl)sulfanyl-4-nitroaniline
CID 71505418
3-[5-bromo-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66129200
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine (CID 63807291) is N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine is CCNCc1ccc(Br)cc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
The InChIKey is VVGBUMAIAIFYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2S/c1-2-17-10-11-3-4-12(16)9-15(11)21-14-7-5-13(6-8-14)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine?
N-[[4-bromo-2-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine has a molecular weight of 367.27 g/mol, XLogP of 4.62, 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-(4-nitrophenyl)sulfanylphenyl]methyl]ethanamine is sourced from PubChem (CID 63807291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).