N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine

C14H22BrNO2S — CID 86784067

IUPACN-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
SMILESCc1cc(C(C)NC(C)CCS(C)(=O)=O)ccc1Br
InChIInChI=1S/C14H22BrNO2S/c1-10-9-13(5-6-14(10)15)12(3)16-11(2)7-8-19(4,17)18/h5-6,9,11-12,16H,7-8H2,1-4H3
InChIKeyDEWNAYITDWUZNQ-UHFFFAOYSA-N
MW348.31 g/mol
LogP3.23
Rot. Bonds6

About N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine

N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine (PubChem CID 86784067) has the molecular formula C14H22BrNO2S and a molecular weight of 348.31 g/mol. Its IUPAC name is N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
PubChem CID86784067
Molecular FormulaC14H22BrNO2S
Molecular Weight348.31 g/mol
Exact Mass347.06
IUPAC NameN-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine
SMILESCc1cc(C(C)NC(C)CCS(C)(=O)=O)ccc1Br
InChIInChI=1S/C14H22BrNO2S/c1-10-9-13(5-6-14(10)15)12(3)16-11(2)7-8-19(4,17)18/h5-6,9,11-12,16H,7-8H2,1-4H3
InChIKeyDEWNAYITDWUZNQ-UHFFFAOYSA-N
XLogP3.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine?
The IUPAC name of N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine (CID 86784067) is N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine.
What is the SMILES notation for N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine?
The canonical SMILES for N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine is Cc1cc(C(C)NC(C)CCS(C)(=O)=O)ccc1Br.
What is the InChIKey of N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine?
The InChIKey is DEWNAYITDWUZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2S/c1-10-9-13(5-6-14(10)15)12(3)16-11(2)7-8-19(4,17)18/h5-6,9,11-12,16H,7-8H2,1-4H3.
What are the key properties of N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine?
N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine has a molecular weight of 348.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-3-methylphenyl)ethyl]-4-methylsulfonylbutan-2-amine is sourced from PubChem (CID 86784067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).