4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine

C11H16BrNO2S — CID 117491428

IUPAC4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine
SMILESCS(=O)(=O)c1ccc(Br)cc1CCCCN
InChIInChI=1S/C11H16BrNO2S/c1-16(14,15)11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,2-4,7,13H2,1H3
InChIKeyZAWZZFMSRCXCAM-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.13
Rot. Bonds5

About 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine

4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine (PubChem CID 117491428) has the molecular formula C11H16BrNO2S and a molecular weight of 306.22 g/mol. Its IUPAC name is 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine
PubChem CID117491428
Molecular FormulaC11H16BrNO2S
Molecular Weight306.22 g/mol
Exact Mass305.01
IUPAC Name4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine
SMILESCS(=O)(=O)c1ccc(Br)cc1CCCCN
InChIInChI=1S/C11H16BrNO2S/c1-16(14,15)11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,2-4,7,13H2,1H3
InChIKeyZAWZZFMSRCXCAM-UHFFFAOYSA-N
XLogP2.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dibromophenyl)hexan-1-amine
CID 65301155
5-(2,5-dibromophenyl)pentan-1-amine
CID 65301153
4-(5-bromo-2-methylsulfanylphenyl)butan-1-amine
CID 117437843
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
CID 117397109
3-(4,5-dimethyl-2-methylsulfonylphenyl)propan-1-amine
CID 117355898
1-(5-bromo-2-methylsulfonylphenyl)-N-methoxymethanamine
CID 117474479
4-(5-bromo-2-ethoxyphenyl)butan-1-amine
CID 65305852
5-(4-aminobutyl)-2-methylsulfonylphenol
CID 117360580
3-(4-methyl-2-methylsulfonylphenyl)propan-1-amine
CID 117327500
4-(2,5-dimethoxy-4-methylsulfonylphenyl)butan-1-amine
CID 117463945
5-bromo-2-methylsulfonylaniline;ethane
CID 145185380
4-bromo-1-ethyl-2-methylsulfonylbenzene
CID 123635045

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine (CID 117491428) is 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine is CS(=O)(=O)c1ccc(Br)cc1CCCCN.
What is the InChIKey of 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine?
The InChIKey is ZAWZZFMSRCXCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-16(14,15)11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine?
4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine has a molecular weight of 306.22 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 117491428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).