1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine

C11H16BrNO2S — CID 115848720

IUPAC1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine
SMILESCc1ccc(Br)c(C(N)CCS(C)(=O)=O)c1
InChIInChI=1S/C11H16BrNO2S/c1-8-3-4-10(12)9(7-8)11(13)5-6-16(2,14)15/h3-4,7,11H,5-6,13H2,1-2H3
InChIKeyXWFJNNFTWSVPMC-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.19
Rot. Bonds4

About 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine

1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine (PubChem CID 115848720) has the molecular formula C11H16BrNO2S and a molecular weight of 306.23 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine
PubChem CID115848720
Molecular FormulaC11H16BrNO2S
Molecular Weight306.23 g/mol
Exact Mass305.01
IUPAC Name1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine
SMILESCc1ccc(Br)c(C(N)CCS(C)(=O)=O)c1
InChIInChI=1S/C11H16BrNO2S/c1-8-3-4-10(12)9(7-8)11(13)5-6-16(2,14)15/h3-4,7,11H,5-6,13H2,1-2H3
InChIKeyXWFJNNFTWSVPMC-UHFFFAOYSA-N
XLogP2.19
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-5-methylphenyl)butan-1-amine
CID 83988260
1-(2-bromo-5-methylphenyl)pent-4-en-1-amine
CID 104987802
1-(4-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 62608341
1-(4-bromo-2-fluorophenyl)-3-methylsulfonylpropan-1-amine
CID 114905996
1-(2-bromo-5-methylphenyl)-2-(3-methylphenyl)ethanamine
CID 81111638
(1S)-1-(2-bromo-4-methylphenyl)propane-1,3-diamine;hydrochloride
CID 171221661
1-(2-bromo-5-methylphenyl)-3-methylpentan-1-amine
CID 115846478
1-[4-bromo-3-(trifluoromethyl)phenyl]-3-methylsulfonylpropan-1-amine
CID 115848231
1-(5-bromo-2-chlorophenyl)-4-methylsulfonylbutan-1-amine
CID 115820284
[1-(2,5-dimethylphenyl)-3-methylsulfonylpropyl]hydrazine
CID 114985081
(1R)-1-(2-bromo-4-methylphenyl)butan-1-amine;hydrochloride
CID 171202123
1-(2-bromo-5-methylphenyl)-2-(2,4-difluorophenyl)ethanamine
CID 81111888

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine (CID 115848720) is 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine is Cc1ccc(Br)c(C(N)CCS(C)(=O)=O)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is XWFJNNFTWSVPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO2S/c1-8-3-4-10(12)9(7-8)11(13)5-6-16(2,14)15/h3-4,7,11H,5-6,13H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine?
1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 306.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 115848720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).