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

C10H13BrN2O4S — CID 81187803

IUPAC3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine
SMILESNCCCS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H13BrN2O4S/c11-10-6-9(13(14)15)3-2-8(10)7-18(16,17)5-1-4-12/h2-3,6H,1,4-5,7,12H2
InChIKeyMFUXUNKRBHJNFG-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.62
Rot. Bonds6

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

3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine (PubChem CID 81187803) has the molecular formula C10H13BrN2O4S and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine
PubChem CID81187803
Molecular FormulaC10H13BrN2O4S
Molecular Weight337.20 g/mol
Exact Mass335.98
IUPAC Name3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine
SMILESNCCCS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H13BrN2O4S/c11-10-6-9(13(14)15)3-2-8(10)7-18(16,17)5-1-4-12/h2-3,6H,1,4-5,7,12H2
InChIKeyMFUXUNKRBHJNFG-UHFFFAOYSA-N
XLogP1.62
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81195034
3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81196624
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
N-[(2-bromo-4-nitrophenyl)methylsulfonyl]acetamide
CID 75370821
N-(2-aminoethyl)-2-(2-bromo-4-nitrophenyl)acetamide
CID 119383346
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,6-difluoroaniline
CID 65468429
2-(3-aminopropyl)-6-bromo-4-nitrophenol
CID 170867456
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053
(2-methyl-4-nitrophenyl)methanesulfonamide
CID 141473969

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine (CID 81187803) is 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine is NCCCS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine?
The InChIKey is MFUXUNKRBHJNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O4S/c11-10-6-9(13(14)15)3-2-8(10)7-18(16,17)5-1-4-12/h2-3,6H,1,4-5,7,12H2.
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine?
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine has a molecular weight of 337.20 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methylsulfonyl]propan-1-amine is sourced from PubChem (CID 81187803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).