3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine

C10H13BrN2O3S — CID 114382844

IUPAC3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine
SMILESNCCCS(=O)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O3S/c11-9-3-2-8(10(6-9)13(14)15)7-17(16)5-1-4-12/h2-3,6H,1,4-5,7,12H2
InChIKeyIYZDCFOKMINVCX-UHFFFAOYSA-N
MW321.20 g/mol
LogP1.95
Rot. Bonds6

About 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine

3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine (PubChem CID 114382844) has the molecular formula C10H13BrN2O3S and a molecular weight of 321.20 g/mol. Its IUPAC name is 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine.

Molecular Properties

Compound Name3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine
PubChem CID114382844
Molecular FormulaC10H13BrN2O3S
Molecular Weight321.20 g/mol
Exact Mass319.98
IUPAC Name3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine
SMILESNCCCS(=O)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13BrN2O3S/c11-9-3-2-8(10(6-9)13(14)15)7-17(16)5-1-4-12/h2-3,6H,1,4-5,7,12H2
InChIKeyIYZDCFOKMINVCX-UHFFFAOYSA-N
XLogP1.95
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 51.95
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

3-[(5-chloro-2-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186504
5-bromo-2-[(4-bromo-2-nitrophenyl)methylsulfinyl]aniline
CID 114382834
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
2-(4-bromo-2-nitrophenyl)acetohydrazide
CID 57010527
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
[1-[(4-bromo-2-nitrophenyl)methyl]cyclohexyl]methanamine
CID 114382765
[1-[(4-bromo-2-nitrophenyl)methyl]cycloheptyl]methanamine
CID 114382779
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
2-[(4-bromo-2-nitrophenyl)methyl]cycloheptan-1-amine
CID 114381996
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine?
The IUPAC name of 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine (CID 114382844) is 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine.
What is the SMILES notation for 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine?
The canonical SMILES for 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine is NCCCS(=O)Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine?
The InChIKey is IYZDCFOKMINVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3S/c11-9-3-2-8(10(6-9)13(14)15)7-17(16)5-1-4-12/h2-3,6H,1,4-5,7,12H2.
What are the key properties of 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine?
3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine has a molecular weight of 321.20 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-nitrophenyl)methylsulfinyl]propan-1-amine is sourced from PubChem (CID 114382844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).